7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C25H38FN5OS — CID 154826960

IUPAC7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCN(Cc3ccccn3)CC2)NC2CC(NC3CCCC3)CC(F)C12
InChIInChI=1S/C25H38FN5OS/c26-21-13-19(28-17-5-1-2-6-17)14-22-24(21)25(32)30-23(29-22)16-33-20-8-11-31(12-9-20)15-18-7-3-4-10-27-18/h3-4,7,10,17,19-24,28-29H,1-2,5-6,8-9,11-16H2,(H,30,32)
InChIKeyXGSJKKKHXVKXNZ-UHFFFAOYSA-N
MW475.68 g/mol
LogP2.84
Rot. Bonds7

About 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826960) has the molecular formula C25H38FN5OS and a molecular weight of 475.68 g/mol. Its IUPAC name is 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826960
Molecular FormulaC25H38FN5OS
Molecular Weight475.68 g/mol
Exact Mass475.28
IUPAC Name7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCN(Cc3ccccn3)CC2)NC2CC(NC3CCCC3)CC(F)C12
InChIInChI=1S/C25H38FN5OS/c26-21-13-19(28-17-5-1-2-6-17)14-22-24(21)25(32)30-23(29-22)16-33-20-8-11-31(12-9-20)15-18-7-3-4-10-27-18/h3-4,7,10,17,19-24,28-29H,1-2,5-6,8-9,11-16H2,(H,30,32)
InChIKeyXGSJKKKHXVKXNZ-UHFFFAOYSA-N
XLogP2.84
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

US10676446, Example 16
CID 155818276
4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
CID 76587071
US10562891, Example 18
CID 154826716
US10562891, Example 80
CID 154826770
US10562891, Example 100
CID 154826788
US10562891, Example 106
CID 154826791
US10562891, Example 123
CID 154826807
US10562891, Example 145
CID 154826828
US10562891, Example 146
CID 154826829
US10562891, Example 81
CID 154826771
US10562891, Example 86
CID 154826776
US10562891, Example 90
CID 154826780

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826960) is 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CSC2CCN(Cc3ccccn3)CC2)NC2CC(NC3CCCC3)CC(F)C12.
What is the InChIKey of 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is XGSJKKKHXVKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN5OS/c26-21-13-19(28-17-5-1-2-6-17)14-22-24(21)25(32)30-23(29-22)16-33-20-8-11-31(12-9-20)15-18-7-3-4-10-27-18/h3-4,7,10,17,19-24,28-29H,1-2,5-6,8-9,11-16H2,(H,30,32).
What are the key properties of 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 475.68 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-5-fluoro-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).