3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one

C31H26ClN5O2 — CID 11124347

IUPAC3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1NC1=Nc2ccccc2OC(c2ccccc2)C1CNc1ccccc1Cl
InChIInChI=1S/C31H26ClN5O2/c1-20-34-25-15-7-5-13-22(25)31(38)37(20)36-30-23(19-33-26-16-8-6-14-24(26)32)29(21-11-3-2-4-12-21)39-28-18-10-9-17-27(28)35-30/h2-18,23,29,33H,19H2,1H3,(H,35,36)
InChIKeyRHXKNCHSAFMLKG-UHFFFAOYSA-N
MW536.04 g/mol
LogP6.49
Rot. Bonds5

About 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one

3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one (PubChem CID 11124347) has the molecular formula C31H26ClN5O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one
PubChem CID11124347
Molecular FormulaC31H26ClN5O2
Molecular Weight536.04 g/mol
Exact Mass535.18
IUPAC Name3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1NC1=Nc2ccccc2OC(c2ccccc2)C1CNc1ccccc1Cl
InChIInChI=1S/C31H26ClN5O2/c1-20-34-25-15-7-5-13-22(25)31(38)37(20)36-30-23(19-33-26-16-8-6-14-24(26)32)29(21-11-3-2-4-12-21)39-28-18-10-9-17-27(28)35-30/h2-18,23,29,33H,19H2,1H3,(H,35,36)
InChIKeyRHXKNCHSAFMLKG-UHFFFAOYSA-N
XLogP6.49
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one (CID 11124347) is 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1NC1=Nc2ccccc2OC(c2ccccc2)C1CNc1ccccc1Cl.
What is the InChIKey of 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one?
The InChIKey is RHXKNCHSAFMLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O2/c1-20-34-25-15-7-5-13-22(25)31(38)37(20)36-30-23(19-33-26-16-8-6-14-24(26)32)29(21-11-3-2-4-12-21)39-28-18-10-9-17-27(28)35-30/h2-18,23,29,33H,19H2,1H3,(H,35,36).
What are the key properties of 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one?
3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one has a molecular weight of 536.04 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one is sourced from PubChem (CID 11124347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).