(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H30FN5O4S — CID 72550280

IUPAC(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)N3CCN(c4ccc5cccnc5c4)CC3)C[C@@H]2F)CN1C1CC1
InChIInChI=1S/C24H30FN5O4S/c25-22-15-29(9-7-24(22)17-30(19-5-6-19)23(31)16-34-24)35(32,33)28-12-10-27(11-13-28)20-4-3-18-2-1-8-26-21(18)14-20/h1-4,8,14,19,22H,5-7,9-13,15-17H2/t22-,24?/m0/s1
InChIKeyUJZGYYPQDRBBIU-OWJIYDKWSA-N
MW503.60 g/mol
LogP1.41
Rot. Bonds4

About (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72550280) has the molecular formula C24H30FN5O4S and a molecular weight of 503.60 g/mol. Its IUPAC name is (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72550280
Molecular FormulaC24H30FN5O4S
Molecular Weight503.60 g/mol
Exact Mass503.20
IUPAC Name(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)N3CCN(c4ccc5cccnc5c4)CC3)C[C@@H]2F)CN1C1CC1
InChIInChI=1S/C24H30FN5O4S/c25-22-15-29(9-7-24(22)17-30(19-5-6-19)23(31)16-34-24)35(32,33)28-12-10-27(11-13-28)20-4-3-18-2-1-8-26-21(18)14-20/h1-4,8,14,19,22H,5-7,9-13,15-17H2/t22-,24?/m0/s1
InChIKeyUJZGYYPQDRBBIU-OWJIYDKWSA-N
XLogP1.41
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72550280) is (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)N3CCN(c4ccc5cccnc5c4)CC3)C[C@@H]2F)CN1C1CC1.
What is the InChIKey of (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is UJZGYYPQDRBBIU-OWJIYDKWSA-N. The full InChI is InChI=1S/C24H30FN5O4S/c25-22-15-29(9-7-24(22)17-30(19-5-6-19)23(31)16-34-24)35(32,33)28-12-10-27(11-13-28)20-4-3-18-2-1-8-26-21(18)14-20/h1-4,8,14,19,22H,5-7,9-13,15-17H2/t22-,24?/m0/s1.
What are the key properties of (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 503.60 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72550280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).