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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C135H148F5N23O18 — CID 161369231

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 161369231) has the molecular formula C135H148F5N23O18 and a molecular weight of 2475.80 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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 161369231
• Molecular Formula: C135H148F5N23O18
• Molecular Weight: 2475.80 g/mol
• Exact Mass: 2474.13
• 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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)CN(C)CCO4)C1.CC/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
• InChI: InChI=1S/C29H33F2N5O3.C27H28F3N5O4.C27H31N5O3.2C26H28N4O4/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;1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30;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;2*1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h4,7-9,11-12,16,21H,1,5-6,10,13-15,17-18H2,2-3H3,(H,32,33,38);3,7-11,15,18H,2,4-6,12-14,16H2,1H3,(H,32,33,37);4-5,7-8,10-11,15,20H,1,6,9,12-14,16-17H2,2-3H3,(H,28,29,34);2*3,6-8,10-11,15,19H,1,4-5,9,12-14,16H2,2H3,(H,27,28,32)/b;7-3+;;;/t21-;18-;20-;2*19-/m11111/s1
• InChIKey: VQFXYSRGKUOIJU-OXHFYLQISA-N
• XLogP: 21.73
• TPSA: 429.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2475.80
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 161369231) 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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)C(F)(F)CN(C)CCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCO4)C1.C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)CN(C)CCO4)C1.CC/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is VQFXYSRGKUOIJU-OXHFYLQISA-N. The full InChI is InChI=1S/C29H33F2N5O3.C27H28F3N5O4.C27H31N5O3.2C26H28N4O4/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;1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30;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;2*1-3-22(31)29-12-5-4-9-19(16-29)30-23-20(10-11-21-24(23)34-14-13-33-21)27-26(30)28-25(32)18-8-6-7-17(2)15-18/h4,7-9,11-12,16,21H,1,5-6,10,13-15,17-18H2,2-3H3,(H,32,33,38);3,7-11,15,18H,2,4-6,12-14,16H2,1H3,(H,32,33,37);4-5,7-8,10-11,15,20H,1,6,9,12-14,16-17H2,2-3H3,(H,28,29,34);2*3,6-8,10-11,15,19H,1,4-5,9,12-14,16H2,2H3,(H,27,28,32)/b;7-3+;;;/t21-;18-;20-;2*19-/m11111/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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 2475.80 g/mol, XLogP of 21.73, 21 rotatable bonds, 5 hydrogen bond donors, and 31 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;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;bis(3-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide);N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 161369231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).