N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide

C29H30ClFN4O2 — CID 10229801

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-6-15-32)28(36)21-9-12-23(31)13-10-21)27-33-25-17-22(30)11-14-24(25)29(37)35(27)18-20-7-4-3-5-8-20/h3-5,7-14,17,19,26H,6,15-16,18,32H2,1-2H3
InChIKeyJFAGQDWVZLDBSM-UHFFFAOYSA-N
MW521.04 g/mol
LogP5.43
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide (PubChem CID 10229801) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
PubChem CID10229801
Molecular FormulaC29H30ClFN4O2
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-6-15-32)28(36)21-9-12-23(31)13-10-21)27-33-25-17-22(30)11-14-24(25)29(37)35(27)18-20-7-4-3-5-8-20/h3-5,7-14,17,19,26H,6,15-16,18,32H2,1-2H3
InChIKeyJFAGQDWVZLDBSM-UHFFFAOYSA-N
XLogP5.43
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 68892680
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 143056318
N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide
CID 25117452
N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide
CID 11227393
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 22172601
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
CID 11670841
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride
CID 68893066
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 42639261

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide (CID 10229801) is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide is CC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide?
The InChIKey is JFAGQDWVZLDBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-6-15-32)28(36)21-9-12-23(31)13-10-21)27-33-25-17-22(30)11-14-24(25)29(37)35(27)18-20-7-4-3-5-8-20/h3-5,7-14,17,19,26H,6,15-16,18,32H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide has a molecular weight of 521.04 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide is sourced from PubChem (CID 10229801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).