2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one

C22H23ClFN5O — CID 176964970

IUPAC2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CC[C@H](N3CCN(c4ccc(Cl)cn4)CC3)C2)nc2ccc(F)cc12
InChIInChI=1S/C22H23ClFN5O/c23-15-2-6-20(25-13-15)29-9-7-28(8-10-29)17-4-1-14(11-17)21-26-19-5-3-16(24)12-18(19)22(30)27-21/h2-3,5-6,12-14,17H,1,4,7-11H2,(H,26,27,30)/t14-,17+/m1/s1
InChIKeyOKSNIONCEMMKPJ-PBHICJAKSA-N
MW427.91 g/mol
LogP3.57
Rot. Bonds3

About 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one

2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one (PubChem CID 176964970) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one
PubChem CID176964970
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CC[C@H](N3CCN(c4ccc(Cl)cn4)CC3)C2)nc2ccc(F)cc12
InChIInChI=1S/C22H23ClFN5O/c23-15-2-6-20(25-13-15)29-9-7-28(8-10-29)17-4-1-14(11-17)21-26-19-5-3-16(24)12-18(19)22(30)27-21/h2-3,5-6,12-14,17H,1,4,7-11H2,(H,26,27,30)/t14-,17+/m1/s1
InChIKeyOKSNIONCEMMKPJ-PBHICJAKSA-N
XLogP3.57
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one (CID 176964970) is 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one is O=c1[nH]c([C@@H]2CC[C@H](N3CCN(c4ccc(Cl)cn4)CC3)C2)nc2ccc(F)cc12.
What is the InChIKey of 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one?
The InChIKey is OKSNIONCEMMKPJ-PBHICJAKSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c23-15-2-6-20(25-13-15)29-9-7-28(8-10-29)17-4-1-14(11-17)21-26-19-5-3-16(24)12-18(19)22(30)27-21/h2-3,5-6,12-14,17H,1,4,7-11H2,(H,26,27,30)/t14-,17+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one?
2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one has a molecular weight of 427.91 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176964970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).