(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C17H21FN2O5S — CID 97374583

IUPAC(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1CO[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)CN1c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O5S/c18-13-1-3-14(4-2-13)20-11-17(25-9-16(20)21)10-19(7-8-24-12-17)26(22,23)15-5-6-15/h1-4,15H,5-12H2/t17-/m1/s1
InChIKeySNVCFVGVJLOPKN-QGZVFWFLSA-N
MW384.43 g/mol
LogP0.75
Rot. Bonds3

About (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 97374583) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID97374583
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1CO[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)CN1c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O5S/c18-13-1-3-14(4-2-13)20-11-17(25-9-16(20)21)10-19(7-8-24-12-17)26(22,23)15-5-6-15/h1-4,15H,5-12H2/t17-/m1/s1
InChIKeySNVCFVGVJLOPKN-QGZVFWFLSA-N
XLogP0.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 133139681
(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374543
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585
(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
4-(4-fluorophenyl)-8-(thiophene-2-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131656880
9-cyclohexyl-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985840
(6R)-8-(oxan-4-ylmethyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374541
9-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985994
4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 115067460
4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155841326
8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118739220

Frequently Asked Questions

What is the IUPAC name of (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 97374583) is (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is O=C1CO[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)CN1c1ccc(F)cc1.
What is the InChIKey of (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is SNVCFVGVJLOPKN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21FN2O5S/c18-13-1-3-14(4-2-13)20-11-17(25-9-16(20)21)10-19(7-8-24-12-17)26(22,23)15-5-6-15/h1-4,15H,5-12H2/t17-/m1/s1.
What are the key properties of (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 384.43 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 97374583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).