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

C18H12ClIN4O — CID 59851283

IUPAC9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3cccc(I)c3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C18H12ClIN4O/c19-11-4-5-14-15(7-11)23-16(25)6-10-9-21-18(24-17(10)14)22-13-3-1-2-12(20)8-13/h1-5,7-9H,6H2,(H,23,25)(H,21,22,24)
InChIKeyBFQSYSJGHDLJOC-UHFFFAOYSA-N
MW462.68 g/mol
LogP4.64
Rot. Bonds2

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

9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851283) has the molecular formula C18H12ClIN4O and a molecular weight of 462.68 g/mol. Its IUPAC name is 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851283
Molecular FormulaC18H12ClIN4O
Molecular Weight462.68 g/mol
Exact Mass461.97
IUPAC Name9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3cccc(I)c3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C18H12ClIN4O/c19-11-4-5-14-15(7-11)23-16(25)6-10-9-21-18(24-17(10)14)22-13-3-1-2-12(20)8-13/h1-5,7-9H,6H2,(H,23,25)(H,21,22,24)
InChIKeyBFQSYSJGHDLJOC-UHFFFAOYSA-N
XLogP4.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851451
9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 68520221
N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851790
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide
CID 59851605
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
CID 59851723
9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851591
2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851951
9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851507
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 59851732
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 59851848

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851283) is 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3cccc(I)c3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is BFQSYSJGHDLJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClIN4O/c19-11-4-5-14-15(7-11)23-16(25)6-10-9-21-18(24-17(10)14)22-13-3-1-2-12(20)8-13/h1-5,7-9H,6H2,(H,23,25)(H,21,22,24).
What are the key properties of 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 462.68 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).