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

C19H15ClN4O2 — CID 56946583

IUPAC9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C19H15ClN4O2/c1-26-14-5-3-13(4-6-14)22-19-21-10-11-8-17(25)23-16-9-12(20)2-7-15(16)18(11)24-19/h2-7,9-10H,8H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyUBCZYKUPGHNRGW-UHFFFAOYSA-N
MW366.81 g/mol
LogP4.04
Rot. Bonds3

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

9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946583) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946583
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C19H15ClN4O2/c1-26-14-5-3-13(4-6-14)22-19-21-10-11-8-17(25)23-16-9-12(20)2-7-15(16)18(11)24-19/h2-7,9-10H,8H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyUBCZYKUPGHNRGW-UHFFFAOYSA-N
XLogP4.04
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946583) is 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is UBCZYKUPGHNRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-26-14-5-3-13(4-6-14)22-19-21-10-11-8-17(25)23-16-9-12(20)2-7-15(16)18(11)24-19/h2-7,9-10H,8H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 366.81 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).