4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H26FN3O4S — CID 69086223

IUPAC4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)c(F)c3)CC2)CN1C1CC1
InChIInChI=1S/C26H26FN3O4S/c27-23-15-21(7-8-22(23)19-4-3-18-2-1-11-28-24(18)14-19)35(32,33)29-12-9-26(10-13-29)17-30(20-5-6-20)25(31)16-34-26/h1-4,7-8,11,14-15,20H,5-6,9-10,12-13,16-17H2
InChIKeyAEKFDKZSVQFDIA-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.59
Rot. Bonds4

About 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69086223) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69086223
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)c(F)c3)CC2)CN1C1CC1
InChIInChI=1S/C26H26FN3O4S/c27-23-15-21(7-8-22(23)19-4-3-18-2-1-11-28-24(18)14-19)35(32,33)29-12-9-26(10-13-29)17-30(20-5-6-20)25(31)16-34-26/h1-4,7-8,11,14-15,20H,5-6,9-10,12-13,16-17H2
InChIKeyAEKFDKZSVQFDIA-UHFFFAOYSA-N
XLogP3.59
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69086223) is 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)c(F)c3)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is AEKFDKZSVQFDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c27-23-15-21(7-8-22(23)19-4-3-18-2-1-11-28-24(18)14-19)35(32,33)29-12-9-26(10-13-29)17-30(20-5-6-20)25(31)16-34-26/h1-4,7-8,11,14-15,20H,5-6,9-10,12-13,16-17H2.
What are the key properties of 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 495.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69086223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).