N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

C27H22FN5O2 — CID 59852254

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C27H22FN5O2/c1-33(16-17-6-10-20(28)11-7-17)26(35)18-8-12-21(13-9-18)30-27-29-15-19-14-24(34)31-23-5-3-2-4-22(23)25(19)32-27/h2-13,15H,14,16H2,1H3,(H,31,34)(H,29,30,32)
InChIKeyLMCNMBPXZKVJJQ-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.79
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 59852254) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID59852254
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C27H22FN5O2/c1-33(16-17-6-10-20(28)11-7-17)26(35)18-8-12-21(13-9-18)30-27-29-15-19-14-24(34)31-23-5-3-2-4-22(23)25(19)32-27/h2-13,15H,14,16H2,1H3,(H,31,34)(H,29,30,32)
InChIKeyLMCNMBPXZKVJJQ-UHFFFAOYSA-N
XLogP4.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851701
N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 163749517
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 59851987
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249
N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 58146125
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 59851130
2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852207

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 59852254) is N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is CN(Cc1ccc(F)cc1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is LMCNMBPXZKVJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-33(16-17-6-10-20(28)11-7-17)26(35)18-8-12-21(13-9-18)30-27-29-15-19-14-24(34)31-23-5-3-2-4-22(23)25(19)32-27/h2-13,15H,14,16H2,1H3,(H,31,34)(H,29,30,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 467.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 59852254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).