7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one

C20H24FN3O2S — CID 155899179

IUPAC7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CS[C@H]2C=C[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
InChIInChI=1S/C20H24FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h5,7,9-10,12,14-15,22,25H,1-4,6,8,11H2,(H,23,24,26)/t14-,15-/m0/s1
InChIKeyQOPJCLORLYDHKJ-GJZGRUSLSA-N
MW389.50 g/mol
LogP3.73
Rot. Bonds5

About 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 155899179) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID155899179
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CS[C@H]2C=C[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
InChIInChI=1S/C20H24FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h5,7,9-10,12,14-15,22,25H,1-4,6,8,11H2,(H,23,24,26)/t14-,15-/m0/s1
InChIKeyQOPJCLORLYDHKJ-GJZGRUSLSA-N
XLogP3.73
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 155899179) is 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CS[C@H]2C=C[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12.
What is the InChIKey of 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is QOPJCLORLYDHKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h5,7,9-10,12,14-15,22,25H,1-4,6,8,11H2,(H,23,24,26)/t14-,15-/m0/s1.
What are the key properties of 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one?
7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 389.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 155899179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).