7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one

C27H30FN3O5S — CID 123234551

IUPAC7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
SMILESO=C(Cc1ccc(F)cn1)C(CC1CCOCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIInChI=1S/C27H30FN3O5S/c28-19-5-6-20(29-16-19)14-26(32)25(13-18-9-11-36-12-10-18)31-17-30-24-15-22(7-8-23(24)27(31)33)37(34,35)21-3-1-2-4-21/h5-8,15-18,21,25H,1-4,9-14H2
InChIKeyKDFXUWRDIBPTSE-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.82
Rot. Bonds8

About 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one

7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one (PubChem CID 123234551) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
PubChem CID123234551
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Name7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
SMILESO=C(Cc1ccc(F)cn1)C(CC1CCOCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIInChI=1S/C27H30FN3O5S/c28-19-5-6-20(29-16-19)14-26(32)25(13-18-9-11-36-12-10-18)31-17-30-24-15-22(7-8-23(24)27(31)33)37(34,35)21-3-1-2-4-21/h5-8,15-18,21,25H,1-4,9-14H2
InChIKeyKDFXUWRDIBPTSE-UHFFFAOYSA-N
XLogP3.82
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123173973
methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate
CID 123594392
methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
CID 123347575
methyl 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoate
CID 58967469
3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123725788
N-(5-chloro-2-pyridinyl)-3-cyclohexyl-2-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)propanamide
CID 24744219
6-fluoro-3-[1-(oxan-4-yl)-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]quinazolin-4-one
CID 123549709
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123810344
3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one
CID 123824341
3-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-6-fluoroquinazolin-4-one
CID 123598235
6-[(3S)-4-cyclohexyl-3-(6-ethyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxamide
CID 123521465
4-methyl-1-[(2S)-4-(5-methyl-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]pyridin-2-one
CID 58284077

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
The IUPAC name of 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one (CID 123234551) is 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one.
What is the SMILES notation for 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
The canonical SMILES for 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one is O=C(Cc1ccc(F)cn1)C(CC1CCOCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O.
What is the InChIKey of 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
The InChIKey is KDFXUWRDIBPTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c28-19-5-6-20(29-16-19)14-26(32)25(13-18-9-11-36-12-10-18)31-17-30-24-15-22(7-8-23(24)27(31)33)37(34,35)21-3-1-2-4-21/h5-8,15-18,21,25H,1-4,9-14H2.
What are the key properties of 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one has a molecular weight of 527.62 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one is sourced from PubChem (CID 123234551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).