(7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine

C30H38N4O2 — CID 123158256

IUPAC(7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine
SMILESC/N=C1/C=C(/c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)CC(C)CC=C1OC
InChIInChI=1S/C30H38N4O2/c1-20-6-8-28(35-5)26(31-4)16-22(14-20)21-7-9-27-23(15-21)18-34(12-13-36-27)29-24-17-30(2,3)11-10-25(24)32-19-33-29/h7-9,15-16,19-20H,6,10-14,17-18H2,1-5H3/b22-16+,28-8?,31-26-
InChIKeyFDWSNHDBYPZVQQ-QWWYBYCISA-N
MW486.66 g/mol
LogP5.80
Rot. Bonds3

About (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine

(7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine (PubChem CID 123158256) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine.

Molecular Properties

Compound Name(7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine
PubChem CID123158256
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name(7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine
SMILESC/N=C1/C=C(/c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)CC(C)CC=C1OC
InChIInChI=1S/C30H38N4O2/c1-20-6-8-28(35-5)26(31-4)16-22(14-20)21-7-9-27-23(15-21)18-34(12-13-36-27)29-24-17-30(2,3)11-10-25(24)32-19-33-29/h7-9,15-16,19-20H,6,10-14,17-18H2,1-5H3/b22-16+,28-8?,31-26-
InChIKeyFDWSNHDBYPZVQQ-QWWYBYCISA-N
XLogP5.80
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine?
The IUPAC name of (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine (CID 123158256) is (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine.
What is the SMILES notation for (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine?
The canonical SMILES for (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine is C/N=C1/C=C(/c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)CC(C)CC=C1OC.
What is the InChIKey of (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine?
The InChIKey is FDWSNHDBYPZVQQ-QWWYBYCISA-N. The full InChI is InChI=1S/C30H38N4O2/c1-20-6-8-28(35-5)26(31-4)16-22(14-20)21-7-9-27-23(15-21)18-34(12-13-36-27)29-24-17-30(2,3)11-10-25(24)32-19-33-29/h7-9,15-16,19-20H,6,10-14,17-18H2,1-5H3/b22-16+,28-8?,31-26-.
What are the key properties of (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine?
(7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine has a molecular weight of 486.66 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methoxy-N,5-dimethylcycloocta-2,7-dien-1-imine is sourced from PubChem (CID 123158256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).