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

C25H21N5O3 — CID 59851701

IUPACN-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCN(Cc1ccco1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C25H21N5O3/c1-30(15-19-5-4-12-33-19)24(32)16-8-10-18(11-9-16)27-25-26-14-17-13-22(31)28-21-7-3-2-6-20(21)23(17)29-25/h2-12,14H,13,15H2,1H3,(H,28,31)(H,26,27,29)
InChIKeyIDRXIWQAHTXDOT-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.25
Rot. Bonds5

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

N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 59851701) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID59851701
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCN(Cc1ccco1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C25H21N5O3/c1-30(15-19-5-4-12-33-19)24(32)16-8-10-18(11-9-16)27-25-26-14-17-13-22(31)28-21-7-3-2-6-20(21)23(17)29-25/h2-12,14H,13,15H2,1H3,(H,28,31)(H,26,27,29)
InChIKeyIDRXIWQAHTXDOT-UHFFFAOYSA-N
XLogP4.25
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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
N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851790
9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851507

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 59851701) is N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is CN(Cc1ccco1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is IDRXIWQAHTXDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-30(15-19-5-4-12-33-19)24(32)16-8-10-18(11-9-16)27-25-26-14-17-13-22(31)28-21-7-3-2-6-20(21)23(17)29-25/h2-12,14H,13,15H2,1H3,(H,28,31)(H,26,27,29).
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 439.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 59851701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).