9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H32N4O2 — CID 155382340

IUPAC9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1cc(C)nc(CN2CCOc3c(cc(Cn4ccnc4C)cc3-c3cc(C)ccc3C)C2=O)c1
InChIInChI=1S/C30H32N4O2/c1-19-6-7-21(3)26(14-19)27-15-24(17-33-9-8-31-23(33)5)16-28-29(27)36-11-10-34(30(28)35)18-25-13-20(2)12-22(4)32-25/h6-9,12-16H,10-11,17-18H2,1-5H3
InChIKeyYQMUGBCFCLOGNA-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.57
Rot. Bonds5

About 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382340) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID155382340
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1cc(C)nc(CN2CCOc3c(cc(Cn4ccnc4C)cc3-c3cc(C)ccc3C)C2=O)c1
InChIInChI=1S/C30H32N4O2/c1-19-6-7-21(3)26(14-19)27-15-24(17-33-9-8-31-23(33)5)16-28-29(27)36-11-10-34(30(28)35)18-25-13-20(2)12-22(4)32-25/h6-9,12-16H,10-11,17-18H2,1-5H3
InChIKeyYQMUGBCFCLOGNA-UHFFFAOYSA-N
XLogP5.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382297
5-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 166572570
7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 169488819
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382361
5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione
CID 61493872
(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
CID 168890845
ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 171523267
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71203069
1-benzyl-2-methylimidazole
CID 158634472
tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 168890926

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382340) is 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1cc(C)nc(CN2CCOc3c(cc(Cn4ccnc4C)cc3-c3cc(C)ccc3C)C2=O)c1.
What is the InChIKey of 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YQMUGBCFCLOGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-19-6-7-21(3)26(14-19)27-15-24(17-33-9-8-31-23(33)5)16-28-29(27)36-11-10-34(30(28)35)18-25-13-20(2)12-22(4)32-25/h6-9,12-16H,10-11,17-18H2,1-5H3.
What are the key properties of 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 480.61 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethylphenyl)-4-[(4,6-dimethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).