N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide

C57H68F2N10O6 — CID 158380425

About N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide

N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide (PubChem CID 158380425) has the molecular formula C57H68F2N10O6 and a molecular weight of 1027.23 g/mol. Its IUPAC name is N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide
• PubChem CID: 158380425
• Molecular Formula: C57H68F2N10O6
• Molecular Weight: 1027.23 g/mol
• Exact Mass: 1026.53
• IUPAC Name: N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide
• SMILES: C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1.C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)CN(C)CCO4)C1
• InChI: InChI=1S/C29H33F2N5O3.C27H31N5O3.CH4/c1-4-24(37)35-13-6-5-10-21(17-35)36-26-22(32-28(36)33-27(38)20-9-7-8-19(2)16-20)11-12-23-25(26)29(30,31)18-34(3)14-15-39-23;1-4-24(33)31-12-6-9-20(16-31)32-25-21-17-30(3)13-14-35-23(21)11-10-22(25)28-27(32)29-26(34)19-8-5-7-18(2)15-19;/h4,7-9,11-12,16,21H,1,5-6,10,13-15,17-18H2,2-3H3,(H,32,33,38);4-5,7-8,10-11,15,20H,1,6,9,12-14,16-17H2,2-3H3,(H,28,29,34);1H4/t21-;20-;/m11./s1
• InChIKey: GVSJLKGQRCPQAD-SULAREPVSA-N
• XLogP: 9.16
• TPSA: 159.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.23
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide?

The IUPAC name of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide (CID 158380425) is N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide.

What is the SMILES notation for N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide?

The canonical SMILES for N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide is C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1.C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)CN(C)CCO4)C1.

What is the InChIKey of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide?

The InChIKey is GVSJLKGQRCPQAD-SULAREPVSA-N. The full InChI is InChI=1S/C29H33F2N5O3.C27H31N5O3.CH4/c1-4-24(37)35-13-6-5-10-21(17-35)36-26-22(32-28(36)33-27(38)20-9-7-8-19(2)16-20)11-12-23-25(26)29(30,31)18-34(3)14-15-39-23;1-4-24(33)31-12-6-9-20(16-31)32-25-21-17-30(3)13-14-35-23(21)11-10-22(25)28-27(32)29-26(34)19-8-5-7-18(2)15-19;/h4,7-9,11-12,16,21H,1,5-6,10,13-15,17-18H2,2-3H3,(H,32,33,38);4-5,7-8,10-11,15,20H,1,6,9,12-14,16-17H2,2-3H3,(H,28,29,34);1H4/t21-;20-;/m11./s1.

What are the key properties of N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide?

N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide has a molecular weight of 1027.23 g/mol, XLogP of 9.16, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,15-difluoro-13-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-10-oxa-3,5,13-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,7-tetraen-4-yl]-3-methylbenzamide;methane;3-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-8,10-dihydro-7H-imidazo[4,5-g][1,4]benzoxazepin-2-yl]benzamide is sourced from PubChem (CID 158380425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).