9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C28H22ClN5O2 — CID 59851591

IUPAC9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)N4CCc5ccccc5C4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C28H22ClN5O2/c29-21-7-10-23-24(14-21)32-25(35)13-20-15-30-28(33-26(20)23)31-22-8-5-18(6-9-22)27(36)34-12-11-17-3-1-2-4-19(17)16-34/h1-10,14-15H,11-13,16H2,(H,32,35)(H,30,31,33)
InChIKeyXLEBMKVHZZJXKE-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.23
Rot. Bonds3

About 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851591) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851591
Molecular FormulaC28H22ClN5O2
Molecular Weight495.97 g/mol
Exact Mass495.15
IUPAC Name9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)N4CCc5ccccc5C4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C28H22ClN5O2/c29-21-7-10-23-24(14-21)32-25(35)13-20-15-30-28(33-26(20)23)31-22-8-5-18(6-9-22)27(36)34-12-11-17-3-1-2-4-19(17)16-34/h1-10,14-15H,11-13,16H2,(H,32,35)(H,30,31,33)
InChIKeyXLEBMKVHZZJXKE-UHFFFAOYSA-N
XLogP5.23
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.23
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-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851591) is 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(C(=O)N4CCc5ccccc5C4)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is XLEBMKVHZZJXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c29-21-7-10-23-24(14-21)32-25(35)13-20-15-30-28(33-26(20)23)31-22-8-5-18(6-9-22)27(36)34-12-11-17-3-1-2-4-19(17)16-34/h1-10,14-15H,11-13,16H2,(H,32,35)(H,30,31,33).
What are the key properties of 9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 495.97 g/mol, XLogP of 5.23, 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-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).