4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H25F2N3O4S — CID 69083323

IUPAC4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3cc(F)c(-c4ccc5cccnc5c4)c(F)c3)CC2)CN1C1CC1
InChIInChI=1S/C26H25F2N3O4S/c27-21-13-20(14-22(28)25(21)18-4-3-17-2-1-9-29-23(17)12-18)36(33,34)30-10-7-26(8-11-30)16-31(19-5-6-19)24(32)15-35-26/h1-4,9,12-14,19H,5-8,10-11,15-16H2
InChIKeyDYHCAEWSIXLUTR-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.72
Rot. Bonds4

About 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69083323) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69083323
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3cc(F)c(-c4ccc5cccnc5c4)c(F)c3)CC2)CN1C1CC1
InChIInChI=1S/C26H25F2N3O4S/c27-21-13-20(14-22(28)25(21)18-4-3-17-2-1-9-29-23(17)12-18)36(33,34)30-10-7-26(8-11-30)16-31(19-5-6-19)24(32)15-35-26/h1-4,9,12-14,19H,5-8,10-11,15-16H2
InChIKeyDYHCAEWSIXLUTR-UHFFFAOYSA-N
XLogP3.72
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69083323) is 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3cc(F)c(-c4ccc5cccnc5c4)c(F)c3)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DYHCAEWSIXLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c27-21-13-20(14-22(28)25(21)18-4-3-17-2-1-9-29-23(17)12-18)36(33,34)30-10-7-26(8-11-30)16-31(19-5-6-19)24(32)15-35-26/h1-4,9,12-14,19H,5-8,10-11,15-16H2.
What are the key properties of 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 513.57 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69083323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).