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

C29H30ClFN4O2 — CID 71508582

IUPACN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide
SMILESCC(C)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(F)c1
InChIInChI=1S/C29H30ClFN4O2/c1-19(2)26(34(15-7-14-32)28(36)21-10-6-11-23(31)16-21)27-33-25-17-22(30)12-13-24(25)29(37)35(27)18-20-8-4-3-5-9-20/h3-6,8-13,16-17,19,26H,7,14-15,18,32H2,1-2H3/t26-/m0/s1
InChIKeyMHAHUTAEMRYGPD-SANMLTNESA-N
MW521.04 g/mol
LogP5.43
Rot. Bonds9

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

N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide (PubChem CID 71508582) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide
PubChem CID71508582
Molecular FormulaC29H30ClFN4O2
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide
SMILESCC(C)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(F)c1
InChIInChI=1S/C29H30ClFN4O2/c1-19(2)26(34(15-7-14-32)28(36)21-10-6-11-23(31)16-21)27-33-25-17-22(30)12-13-24(25)29(37)35(27)18-20-8-4-3-5-9-20/h3-6,8-13,16-17,19,26H,7,14-15,18,32H2,1-2H3/t26-/m0/s1
InChIKeyMHAHUTAEMRYGPD-SANMLTNESA-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-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide (CID 71508582) is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide is CC(C)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
The InChIKey is MHAHUTAEMRYGPD-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-19(2)26(34(15-7-14-32)28(36)21-10-6-11-23(31)16-21)27-33-25-17-22(30)12-13-24(25)29(37)35(27)18-20-8-4-3-5-9-20/h3-6,8-13,16-17,19,26H,7,14-15,18,32H2,1-2H3/t26-/m0/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide?
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-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-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluorobenzamide is sourced from PubChem (CID 71508582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).