4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide

C27H20ClN5O3 — CID 59851605

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)NCC(=O)c4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C27H20ClN5O3/c28-19-8-11-21-22(13-19)32-24(35)12-18-14-30-27(33-25(18)21)31-20-9-6-17(7-10-20)26(36)29-15-23(34)16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,29,36)(H,32,35)(H,30,31,33)
InChIKeyYSEZRKSHDACUPN-UHFFFAOYSA-N
MW497.94 g/mol
LogP4.65
Rot. Bonds6

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide (PubChem CID 59851605) has the molecular formula C27H20ClN5O3 and a molecular weight of 497.94 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide
PubChem CID59851605
Molecular FormulaC27H20ClN5O3
Molecular Weight497.94 g/mol
Exact Mass497.13
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)NCC(=O)c4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C27H20ClN5O3/c28-19-8-11-21-22(13-19)32-24(35)12-18-14-30-27(33-25(18)21)31-20-9-6-17(7-10-20)26(36)29-15-23(34)16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,29,36)(H,32,35)(H,30,31,33)
InChIKeyYSEZRKSHDACUPN-UHFFFAOYSA-N
XLogP4.65
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide (CID 59851605) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide is O=C1Cc2cnc(Nc3ccc(C(=O)NCC(=O)c4ccccc4)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide?
The InChIKey is YSEZRKSHDACUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O3/c28-19-8-11-21-22(13-19)32-24(35)12-18-14-30-27(33-25(18)21)31-20-9-6-17(7-10-20)26(36)29-15-23(34)16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,29,36)(H,32,35)(H,30,31,33).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide has a molecular weight of 497.94 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide is sourced from PubChem (CID 59851605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).