6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one

C13H11ClF2N2O — CID 137230504

IUPAC6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CCC(F)(F)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C13H11ClF2N2O/c14-8-1-2-10-9(5-8)12(19)18-11(17-10)7-3-4-13(15,16)6-7/h1-2,5,7H,3-4,6H2,(H,17,18,19)/t7-/m1/s1
InChIKeyNMHWOPQQRWBCQI-SSDOTTSWSA-N
MW284.69 g/mol
LogP3.48
Rot. Bonds1

About 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one

6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one (PubChem CID 137230504) has the molecular formula C13H11ClF2N2O and a molecular weight of 284.69 g/mol. Its IUPAC name is 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one
PubChem CID137230504
Molecular FormulaC13H11ClF2N2O
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CCC(F)(F)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C13H11ClF2N2O/c14-8-1-2-10-9(5-8)12(19)18-11(17-10)7-3-4-13(15,16)6-7/h1-2,5,7H,3-4,6H2,(H,17,18,19)/t7-/m1/s1
InChIKeyNMHWOPQQRWBCQI-SSDOTTSWSA-N
XLogP3.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one (CID 137230504) is 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one is O=c1[nH]c([C@@H]2CCC(F)(F)C2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one?
The InChIKey is NMHWOPQQRWBCQI-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11ClF2N2O/c14-8-1-2-10-9(5-8)12(19)18-11(17-10)7-3-4-13(15,16)6-7/h1-2,5,7H,3-4,6H2,(H,17,18,19)/t7-/m1/s1.
What are the key properties of 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one?
6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one has a molecular weight of 284.69 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137230504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).