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

C29H30ClFN4O2 — CID 71508580

IUPACN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
SMILESCC(C)[C@@H](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/t26-/m0/s1
InChIKeyJFAGQDWVZLDBSM-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]-4-fluorobenzamide

N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide (PubChem CID 71508580) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
PubChem CID71508580
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]-4-fluorobenzamide
SMILESCC(C)[C@@H](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/t26-/m0/s1
InChIKeyJFAGQDWVZLDBSM-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

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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]-4-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide (CID 71508580) is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide is CC(C)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide?
The InChIKey is JFAGQDWVZLDBSM-SANMLTNESA-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/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]-4-fluorobenzamide?
N-(3-aminopropyl)-N-[(1S)-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-[(1S)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide is sourced from PubChem (CID 71508580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).