N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide

C109H121F2N19O16 — CID 160818887

About N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide

N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide (PubChem CID 160818887) has the molecular formula C109H121F2N19O16 and a molecular weight of 1991.28 g/mol. Its IUPAC name is N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide
• PubChem CID: 160818887
• Molecular Formula: C109H121F2N19O16
• Molecular Weight: 1991.28 g/mol
• Exact Mass: 1989.92
• IUPAC Name: N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1
• InChI: InChI=1S/C28H32N6O3.C27H28F2N4O4.C27H31N5O5.C27H30N4O4/c1-3-24(35)32-13-5-4-6-21(17-32)34-25-22(9-10-23-26(25)33(14-15-37-23)20-7-8-20)30-28(34)31-27(36)19-11-12-29-18(2)16-19;1-3-22(34)32-12-5-4-9-19(14-32)33-23-20(10-11-21-24(23)37-16-27(28,29)15-36-21)30-26(33)31-25(35)18-8-6-7-17(2)13-18;1-3-23(33)31-11-5-4-6-20(17-31)32-24-21(7-8-22-25(24)37-15-13-35-12-14-36-22)29-27(32)30-26(34)19-9-10-28-18(2)16-19;1-3-23(32)30-13-5-4-10-20(17-30)31-24-21(11-12-22-25(24)35-15-7-14-34-22)28-27(31)29-26(33)19-9-6-8-18(2)16-19/h3,9-12,16,20-21H,1,4-8,13-15,17H2,2H3,(H,30,31,36);3,6-8,10-11,13,19H,1,4-5,9,12,14-16H2,2H3,(H,30,31,35);3,7-10,16,20H,1,4-6,11-15,17H2,2H3,(H,29,30,34);3,6,8-9,11-12,16,20H,1,4-5,7,10,13-15,17H2,2H3,(H,28,29,33)/t21-;19-;2*20-/m1111/s1
• InChIKey: SFGRUMQKUJDJOB-ZVHRQWNLSA-N
• XLogP: 16.85
• TPSA: 371.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.28
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide?

The IUPAC name of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide (CID 160818887) is N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCC(F)(F)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)OCCOCCO4)C1.

What is the InChIKey of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide?

The InChIKey is SFGRUMQKUJDJOB-ZVHRQWNLSA-N. The full InChI is InChI=1S/C28H32N6O3.C27H28F2N4O4.C27H31N5O5.C27H30N4O4/c1-3-24(35)32-13-5-4-6-21(17-32)34-25-22(9-10-23-26(25)33(14-15-37-23)20-7-8-20)30-28(34)31-27(36)19-11-12-29-18(2)16-19;1-3-22(34)32-12-5-4-9-19(14-32)33-23-20(10-11-21-24(23)37-16-27(28,29)15-36-21)30-26(33)31-25(35)18-8-6-7-17(2)13-18;1-3-23(33)31-11-5-4-6-20(17-31)32-24-21(7-8-22-25(24)37-15-13-35-12-14-36-22)29-27(32)30-26(34)19-9-10-28-18(2)16-19;1-3-23(32)30-13-5-4-10-20(17-30)31-24-21(11-12-22-25(24)35-15-7-14-34-22)28-27(31)29-26(33)19-9-6-8-18(2)16-19/h3,9-12,16,20-21H,1,4-8,13-15,17H2,2H3,(H,30,31,36);3,6-8,10-11,13,19H,1,4-5,9,12,14-16H2,2H3,(H,30,31,35);3,7-10,16,20H,1,4-6,11-15,17H2,2H3,(H,29,30,34);3,6,8-9,11-12,16,20H,1,4-5,7,10,13-15,17H2,2H3,(H,28,29,33)/t21-;19-;2*20-/m1111/s1.

What are the key properties of N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide?

N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide has a molecular weight of 1991.28 g/mol, XLogP of 16.85, 17 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-cyclopropyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[8,8-difluoro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,9-dihydro-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-e]benzimidazol-2-yl]benzamide;2-methyl-N-[3-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 160818887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).