N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide

C17H13ClFN3O2 — CID 136837271

IUPACN-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN3O2/c1-9(11-7-6-10(19)8-13(11)18)20-17(24)15-21-14-5-3-2-4-12(14)16(23)22-15/h2-9H,1H3,(H,20,24)(H,21,22,23)/t9-/m1/s1
InChIKeyUEDSUBCLQSNBQQ-SECBINFHSA-N
MW345.76 g/mol
LogP3.21
Rot. Bonds3

About N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide

N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 136837271) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID136837271
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC NameN-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN3O2/c1-9(11-7-6-10(19)8-13(11)18)20-17(24)15-21-14-5-3-2-4-12(14)16(23)22-15/h2-9H,1H3,(H,20,24)(H,21,22,23)/t9-/m1/s1
InChIKeyUEDSUBCLQSNBQQ-SECBINFHSA-N
XLogP3.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 136837271) is N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide is C[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is UEDSUBCLQSNBQQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-9(11-7-6-10(19)8-13(11)18)20-17(24)15-21-14-5-3-2-4-12(14)16(23)22-15/h2-9H,1H3,(H,20,24)(H,21,22,23)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 345.76 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 136837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).