(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C26H40FN3O3 — CID 155994104

IUPAC(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C26H40FN3O3/c1-3-20(2)23-24(31)28-14-8-18-33-17-7-6-11-26(25(32)29-23)12-15-30(16-13-26)19-21-9-4-5-10-22(21)27/h4-5,9-10,20,23H,3,6-8,11-19H2,1-2H3,(H,28,31)(H,29,32)/t20-,23-/m0/s1
InChIKeyXSESCUXTEJJRJT-REWPJTCUSA-N
MW461.62 g/mol
LogP3.65
Rot. Bonds4

About (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 155994104) has the molecular formula C26H40FN3O3 and a molecular weight of 461.62 g/mol. Its IUPAC name is (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID155994104
Molecular FormulaC26H40FN3O3
Molecular Weight461.62 g/mol
Exact Mass461.31
IUPAC Name(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C26H40FN3O3/c1-3-20(2)23-24(31)28-14-8-18-33-17-7-6-11-26(25(32)29-23)12-15-30(16-13-26)19-21-9-4-5-10-22(21)27/h4-5,9-10,20,23H,3,6-8,11-19H2,1-2H3,(H,28,31)(H,29,32)/t20-,23-/m0/s1
InChIKeyXSESCUXTEJJRJT-REWPJTCUSA-N
XLogP3.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 155994104) is (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1F)CC2.
What is the InChIKey of (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is XSESCUXTEJJRJT-REWPJTCUSA-N. The full InChI is InChI=1S/C26H40FN3O3/c1-3-20(2)23-24(31)28-14-8-18-33-17-7-6-11-26(25(32)29-23)12-15-30(16-13-26)19-21-9-4-5-10-22(21)27/h4-5,9-10,20,23H,3,6-8,11-19H2,1-2H3,(H,28,31)(H,29,32)/t20-,23-/m0/s1.
What are the key properties of (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 461.62 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 155994104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).