2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C42H38BBrCl2N2O4 — CID 159678901

IUPAC2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC1(C)OB(c2ccc3c(c2)-c2c(Cl)c4ccccc4n2C(C2CC2)O3)OC1(C)C.Clc1c2n(c3ccccc13)C(C1CC1)Oc1ccc(Br)cc1-2
InChIInChI=1S/C24H25BClNO3.C18H13BrClNO/c1-23(2)24(3,4)30-25(29-23)15-11-12-19-17(13-15)21-20(26)16-7-5-6-8-18(16)27(21)22(28-19)14-9-10-14;19-11-7-8-15-13(9-11)17-16(20)12-3-1-2-4-14(12)21(17)18(22-15)10-5-6-10/h5-8,11-14,22H,9-10H2,1-4H3;1-4,7-10,18H,5-6H2
InChIKeyMUYREAUXYFTGCK-UHFFFAOYSA-N
MW796.40 g/mol
LogP11.59
Rot. Bonds3

About 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 159678901) has the molecular formula C42H38BBrCl2N2O4 and a molecular weight of 796.40 g/mol. Its IUPAC name is 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID159678901
Molecular FormulaC42H38BBrCl2N2O4
Molecular Weight796.40 g/mol
Exact Mass794.15
IUPAC Name2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC1(C)OB(c2ccc3c(c2)-c2c(Cl)c4ccccc4n2C(C2CC2)O3)OC1(C)C.Clc1c2n(c3ccccc13)C(C1CC1)Oc1ccc(Br)cc1-2
InChIInChI=1S/C24H25BClNO3.C18H13BrClNO/c1-23(2)24(3,4)30-25(29-23)15-11-12-19-17(13-15)21-20(26)16-7-5-6-8-18(16)27(21)22(28-19)14-9-10-14;19-11-7-8-15-13(9-11)17-16(20)12-3-1-2-4-14(12)21(17)18(22-15)10-5-6-10/h5-8,11-14,22H,9-10H2,1-4H3;1-4,7-10,18H,5-6H2
InChIKeyMUYREAUXYFTGCK-UHFFFAOYSA-N
XLogP11.59
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.40
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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Related Compounds

6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
ethane;3-[9,9,18,18,27,27-hexamethyl-14,23-bis(9-phenylcarbazol-3-yl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-9-phenylcarbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 162017158
5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide
CID 163931465
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[1,3-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azulen-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101492052
3-(8-bromodibenzothiophen-2-yl)-9-phenylcarbazole;9-phenyl-3-[8-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole;9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
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9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 149079009
9-[4-[4-(8-bromodibenzofuran-2-yl)phenyl]phenyl]carbazole;2,8-dibromodibenzofuran;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
CID 158091716
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 160887146
1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone
CID 161325621

Frequently Asked Questions

What is the IUPAC name of 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 159678901) is 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC1(C)OB(c2ccc3c(c2)-c2c(Cl)c4ccccc4n2C(C2CC2)O3)OC1(C)C.Clc1c2n(c3ccccc13)C(C1CC1)Oc1ccc(Br)cc1-2.
What is the InChIKey of 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is MUYREAUXYFTGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BClNO3.C18H13BrClNO/c1-23(2)24(3,4)30-25(29-23)15-11-12-19-17(13-15)21-20(26)16-7-5-6-8-18(16)27(21)22(28-19)14-9-10-14;19-11-7-8-15-13(9-11)17-16(20)12-3-1-2-4-14(12)21(17)18(22-15)10-5-6-10/h5-8,11-14,22H,9-10H2,1-4H3;1-4,7-10,18H,5-6H2.
What are the key properties of 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 796.40 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 159678901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).