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

C28H21N5O2 — CID 58146125

IUPACN-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc5c(c4)C=CC5)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C28H21N5O2/c34-25-15-20-16-29-28(33-26(20)23-6-1-2-7-24(23)32-25)31-21-11-9-18(10-12-21)27(35)30-22-13-8-17-4-3-5-19(17)14-22/h1-3,5-14,16H,4,15H2,(H,30,35)(H,32,34)(H,29,31,33)
InChIKeySQGXSDYDDCYONC-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.20
Rot. Bonds4

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

N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 58146125) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID58146125
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC NameN-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc5c(c4)C=CC5)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C28H21N5O2/c34-25-15-20-16-29-28(33-26(20)23-6-1-2-7-24(23)32-25)31-21-11-9-18(10-12-21)27(35)30-22-13-8-17-4-3-5-19(17)14-22/h1-3,5-14,16H,4,15H2,(H,30,35)(H,32,34)(H,29,31,33)
InChIKeySQGXSDYDDCYONC-UHFFFAOYSA-N
XLogP5.20
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-(4-piperidin-1-ylphenyl)benzamide
CID 59851848
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-propan-2-ylbenzamide
CID 59851727
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249
N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59852254
N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 163749517
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377

Frequently Asked Questions

What is the IUPAC name of N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 58146125) is N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is O=C1Cc2cnc(Nc3ccc(C(=O)Nc4ccc5c(c4)C=CC5)cc3)nc2-c2ccccc2N1.
What is the InChIKey of N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is SQGXSDYDDCYONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c34-25-15-20-16-29-28(33-26(20)23-6-1-2-7-24(23)32-25)31-21-11-9-18(10-12-21)27(35)30-22-13-8-17-4-3-5-19(17)14-22/h1-3,5-14,16H,4,15H2,(H,30,35)(H,32,34)(H,29,31,33).
What are the key properties of N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 459.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 58146125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).