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

C29H30ClFN4O2 — CID 71508541

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1F
InChIInChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-8-15-32)28(36)22-11-6-7-12-24(22)31)27-33-25-17-21(30)13-14-23(25)29(37)35(27)18-20-9-4-3-5-10-20/h3-7,9-14,17,19,26H,8,15-16,18,32H2,1-2H3
InChIKeyXGDDPVUCHSMVBM-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]-2-fluorobenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide (PubChem CID 71508541) 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]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide
PubChem CID71508541
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]-2-fluorobenzamide
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1F
InChIInChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-8-15-32)28(36)22-11-6-7-12-24(22)31)27-33-25-17-21(30)13-14-23(25)29(37)35(27)18-20-9-4-3-5-10-20/h3-7,9-14,17,19,26H,8,15-16,18,32H2,1-2H3
InChIKeyXGDDPVUCHSMVBM-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

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

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Related Compounds

Ispinesib
CID 6851740
Arq-621
CID 25110841
5-chloro-2-(3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)propyl)-4(3H)-quinazolinone
CID 135444661
Ispinesib Mesylate
CID 6450816
N-(3-Aminopropyl)-N-{(1R)-1-[7-chloro-4-oxo-3-(phenylmethyl)-3,4-dihydro-2-quinazolinyl]-2-methylpropyl}-3-fluoro-4-methylbenzamide
CID 16034829
2-[(E)-2-(4-Chloro-phenyl)-vinyl]-3-methyl-3H-quinazolin-4-one
CID 5763301
Benzamide, 4-bromo-N-(1-(7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl)propyl)-N-(3-(dimethylamino)propyl)-
CID 11261882
8-Chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
CID 135515514
FR-255595
CID 135532443
N-(3-Aminopropyl)-N-[(1S)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide
CID 71508542
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
6-Amino-3-[(2-chlorophenyl)methyl]-2-propyl-4-quinazolinone
CID 1173996

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide (CID 71508541) is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide is CC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1F.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide?
The InChIKey is XGDDPVUCHSMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-19(2)26(34(16-8-15-32)28(36)22-11-6-7-12-24(22)31)27-33-25-17-21(30)13-14-23(25)29(37)35(27)18-20-9-4-3-5-10-20/h3-7,9-14,17,19,26H,8,15-16,18,32H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-fluorobenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-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]-2-fluorobenzamide is sourced from PubChem (CID 71508541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).