9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C20H17ClN4O3 — CID 11502143

IUPAC9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H17ClN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyLRTOGYJDCDDAJR-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.05
Rot. Bonds4

About 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 11502143) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID11502143
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H17ClN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyLRTOGYJDCDDAJR-UHFFFAOYSA-N
XLogP4.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 11502143) is 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1OC.
What is the InChIKey of 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is LRTOGYJDCDDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 396.83 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 11502143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).