9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H28FN3O4S — CID 69082525

IUPAC9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cc(F)cnc5c4)cc3)CC2)OCC1=O
InChIInChI=1S/C26H28FN3O4S/c1-18(2)30-17-26(34-16-25(30)31)9-11-29(12-10-26)35(32,33)23-7-5-19(6-8-23)20-3-4-21-13-22(27)15-28-24(21)14-20/h3-8,13-15,18H,9-12,16-17H2,1-2H3
InChIKeyGQHZFGPIRAUMSD-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.83
Rot. Bonds4

About 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69082525) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69082525
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cc(F)cnc5c4)cc3)CC2)OCC1=O
InChIInChI=1S/C26H28FN3O4S/c1-18(2)30-17-26(34-16-25(30)31)9-11-29(12-10-26)35(32,33)23-7-5-19(6-8-23)20-3-4-21-13-22(27)15-28-24(21)14-20/h3-8,13-15,18H,9-12,16-17H2,1-2H3
InChIKeyGQHZFGPIRAUMSD-UHFFFAOYSA-N
XLogP3.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69082525) is 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC(C)N1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cc(F)cnc5c4)cc3)CC2)OCC1=O.
What is the InChIKey of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GQHZFGPIRAUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-18(2)30-17-26(34-16-25(30)31)9-11-29(12-10-26)35(32,33)23-7-5-19(6-8-23)20-3-4-21-13-22(27)15-28-24(21)14-20/h3-8,13-15,18H,9-12,16-17H2,1-2H3.
What are the key properties of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 497.59 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69082525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).