N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide

C136H154N28O19 — CID 161317101

About N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide (PubChem CID 161317101) has the molecular formula C136H154N28O19 and a molecular weight of 2484.90 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide
• PubChem CID: 161317101
• Molecular Formula: C136H154N28O19
• Molecular Weight: 2484.90 g/mol
• Exact Mass: 2483.19
• IUPAC Name: N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)N(C)C(=O)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCN4CCOC)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)NC(=O)OC4)C1.Cc1cc(C(=O)Nc2nc3ccc4c(c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)NC(=O)CO4)ccn1
• InChI: InChI=1S/C29H35N5O4.C28H33N7O4.C27H29N5O4.C27H31N5O3.C25H26N6O4/c1-4-25(35)33-13-6-5-10-22(19-33)34-26-23(11-12-24-27(26)38-17-15-32(24)14-16-37-3)30-29(34)31-28(36)21-9-7-8-20(2)18-21;1-18-15-19(11-12-29-18)27(38)32-28-30-21-9-10-22-25(31-23(36)17-39-22)26(21)35(28)20-7-4-5-14-34(16-20)24(37)8-6-13-33(2)3;1-4-22(33)31-13-6-5-10-19(15-31)32-24-20(11-12-21-25(24)30(3)23(34)16-36-21)28-27(32)29-26(35)18-9-7-8-17(2)14-18;1-4-23(33)31-13-6-5-10-20(17-31)32-24-21(11-12-22-25(24)35-15-14-30(22)3)28-27(32)29-26(34)19-9-7-8-18(2)16-19;1-3-20(32)30-11-5-4-6-18(13-30)31-22-19(8-7-17-14-35-25(34)28-21(17)22)27-24(31)29-23(33)16-9-10-26-15(2)12-16/h4,7-9,11-12,18,22H,1,5-6,10,13-17,19H2,2-3H3,(H,30,31,36);6,8-12,15,20H,4-5,7,13-14,16-17H2,1-3H3,(H,31,36)(H,30,32,38);4,7-9,11-12,14,19H,1,5-6,10,13,15-16H2,2-3H3,(H,28,29,35);4,7-9,11-12,16,20H,1,5-6,10,13-15,17H2,2-3H3,(H,28,29,34);3,7-10,12,18H,1,4-6,11,13-14H2,2H3,(H,28,34)(H,27,29,33)/b;8-6+;;;/t22-;20-;19-;20-;18-/m11111/s1
• InChIKey: VJQHLXHUUSTEFN-FZMGZKIPSA-N
• XLogP: 18.83
• TPSA: 505.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.90
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide?

The IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide (CID 161317101) is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)N(C)C(=O)CO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3ccc4c(c32)OCCN4CCOC)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc4c(c32)NC(=O)OC4)C1.Cc1cc(C(=O)Nc2nc3ccc4c(c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)NC(=O)CO4)ccn1.

What is the InChIKey of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide?

The InChIKey is VJQHLXHUUSTEFN-FZMGZKIPSA-N. The full InChI is InChI=1S/C29H35N5O4.C28H33N7O4.C27H29N5O4.C27H31N5O3.C25H26N6O4/c1-4-25(35)33-13-6-5-10-22(19-33)34-26-23(11-12-24-27(26)38-17-15-32(24)14-16-37-3)30-29(34)31-28(36)21-9-7-8-20(2)18-21;1-18-15-19(11-12-29-18)27(38)32-28-30-21-9-10-22-25(31-23(36)17-39-22)26(21)35(28)20-7-4-5-14-34(16-20)24(37)8-6-13-33(2)3;1-4-22(33)31-13-6-5-10-19(15-31)32-24-20(11-12-21-25(24)30(3)23(34)16-36-21)28-27(32)29-26(35)18-9-7-8-17(2)14-18;1-4-23(33)31-13-6-5-10-20(17-31)32-24-21(11-12-22-25(24)35-15-14-30(22)3)28-27(32)29-26(34)19-9-7-8-18(2)16-19;1-3-20(32)30-11-5-4-6-18(13-30)31-22-19(8-7-17-14-35-25(34)28-21(17)22)27-24(31)29-23(33)16-9-10-26-15(2)12-16/h4,7-9,11-12,18,22H,1,5-6,10,13-17,19H2,2-3H3,(H,30,31,36);6,8-12,15,20H,4-5,7,13-14,16-17H2,1-3H3,(H,31,36)(H,30,32,38);4,7-9,11-12,14,19H,1,5-6,10,13,15-16H2,2-3H3,(H,28,29,35);4,7-9,11-12,16,20H,1,5-6,10,13-15,17H2,2-3H3,(H,28,29,34);3,7-10,12,18H,1,4-6,11,13-14H2,2H3,(H,28,34)(H,27,29,33)/b;8-6+;;;/t22-;20-;19-;20-;18-/m11111/s1.

What are the key properties of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide?

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide has a molecular weight of 2484.90 g/mol, XLogP of 18.83, 25 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide is sourced from PubChem (CID 161317101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).