tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C122H126BBrClN19O20 — CID 158438838

About tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one

tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 158438838) has the molecular formula C122H126BBrClN19O20 and a molecular weight of 2304.63 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one
• PubChem CID: 158438838
• Molecular Formula: C122H126BBrClN19O20
• Molecular Weight: 2304.63 g/mol
• Exact Mass: 2301.84
• IUPAC Name: tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one
• SMILES: C.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(CC(=O)O)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1.CCC(=O)CCl.CCC(=O)CN1C(=O)c2ccccc2Nc2ncccc21.COC(=O)Cc1cn2c(n1)-c1ccccc1Nc1ncccc1-2.COC(=O)Cc1nc2n(c1Br)-c1cccnc1Nc1ccccc1-2.O=C1Cc2cccnc2Nc2ccccc21.O=C=O.O=C=O
• InChI: InChI=1S/C31H31N5O4.C21H32BNO4.C17H13BrN4O2.C17H14N4O2.C16H15N3O2.C13H10N2O.C4H7ClO.2CO2.CH4/c1-30(2,3)40-29(39)35-31(15-7-16-31)20-13-11-19(12-14-20)26-23(18-25(37)38)34-28-21-8-4-5-9-22(21)33-27-24(36(26)28)10-6-17-32-27;1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22;1-24-14(23)9-12-15(18)22-13-7-4-8-19-16(13)20-11-6-3-2-5-10(11)17(22)21-12;1-23-15(22)9-11-10-21-14-7-4-8-18-16(14)20-13-6-3-2-5-12(13)17(21)19-11;1-2-11(20)10-19-14-8-5-9-17-15(14)18-13-7-4-3-6-12(13)16(19)21;16-12-8-9-4-3-7-14-13(9)15-11-6-2-1-5-10(11)12;1-2-4(6)3-5;2*2-1-3;/h4-6,8-14,17H,7,15-16,18H2,1-3H3,(H,32,33)(H,35,39)(H,37,38);9-12H,8,13-14H2,1-7H3,(H,23,24);2-8H,9H2,1H3,(H,19,20);2-8,10H,9H2,1H3,(H,18,20);3-9H,2,10H2,1H3,(H,17,18);1-7H,8H2,(H,14,15);2-3H2,1H3;;;1H4
• InChIKey: HCOICPUVIBWPRQ-UHFFFAOYSA-N
• XLogP: 22.26
• TPSA: 502.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.63
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

The IUPAC name of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 158438838) is tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

The canonical SMILES for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one is C.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(CC(=O)O)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1.CCC(=O)CCl.CCC(=O)CN1C(=O)c2ccccc2Nc2ncccc21.COC(=O)Cc1cn2c(n1)-c1ccccc1Nc1ncccc1-2.COC(=O)Cc1nc2n(c1Br)-c1cccnc1Nc1ccccc1-2.O=C1Cc2cccnc2Nc2ccccc21.O=C=O.O=C=O.

What is the InChIKey of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

The InChIKey is HCOICPUVIBWPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4.C21H32BNO4.C17H13BrN4O2.C17H14N4O2.C16H15N3O2.C13H10N2O.C4H7ClO.2CO2.CH4/c1-30(2,3)40-29(39)35-31(15-7-16-31)20-13-11-19(12-14-20)26-23(18-25(37)38)34-28-21-8-4-5-9-22(21)33-27-24(36(26)28)10-6-17-32-27;1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22;1-24-14(23)9-12-15(18)22-13-7-4-8-19-16(13)20-11-6-3-2-5-10(11)17(22)21-12;1-23-15(22)9-11-10-21-14-7-4-8-18-16(14)20-13-6-3-2-5-12(13)17(21)19-11;1-2-11(20)10-19-14-8-5-9-17-15(14)18-13-7-4-3-6-12(13)16(19)21;16-12-8-9-4-3-7-14-13(9)15-11-6-2-1-5-10(11)12;1-2-4(6)3-5;2*2-1-3;/h4-6,8-14,17H,7,15-16,18H2,1-3H3,(H,32,33)(H,35,39)(H,37,38);9-12H,8,13-14H2,1-7H3,(H,23,24);2-8H,9H2,1H3,(H,19,20);2-8,10H,9H2,1H3,(H,18,20);3-9H,2,10H2,1H3,(H,17,18);1-7H,8H2,(H,14,15);2-3H2,1H3;;;1H4.

What are the key properties of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?

tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 2304.63 g/mol, XLogP of 22.26, 17 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;bis(carbon dioxide);1-chlorobutan-2-one;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;methyl 2-(3-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]acetic acid;methyl 2-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl)acetate;5-(2-oxobutyl)-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158438838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).