(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

C28H33FN2O3 — CID 129457761

IUPAC(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@@H](c2cccc(F)c2)CN1
InChIInChI=1S/C28H33FN2O3/c29-23-8-4-7-22(17-23)24-20-30-25(32)19-27(24)9-13-31(14-10-27)26(33)28(11-15-34-16-12-28)18-21-5-2-1-3-6-21/h1-8,17,24H,9-16,18-20H2,(H,30,32)/t24-/m1/s1
InChIKeyQTVWIYSGOXSYSI-XMMPIXPASA-N
MW464.58 g/mol
LogP4.08
Rot. Bonds4

About (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 129457761) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID129457761
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@@H](c2cccc(F)c2)CN1
InChIInChI=1S/C28H33FN2O3/c29-23-8-4-7-22(17-23)24-20-30-25(32)19-27(24)9-13-31(14-10-27)26(33)28(11-15-34-16-12-28)18-21-5-2-1-3-6-21/h1-8,17,24H,9-16,18-20H2,(H,30,32)/t24-/m1/s1
InChIKeyQTVWIYSGOXSYSI-XMMPIXPASA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 129457761) is (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is O=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@@H](c2cccc(F)c2)CN1.
What is the InChIKey of (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is QTVWIYSGOXSYSI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33FN2O3/c29-23-8-4-7-22(17-23)24-20-30-25(32)19-27(24)9-13-31(14-10-27)26(33)28(11-15-34-16-12-28)18-21-5-2-1-3-6-21/h1-8,17,24H,9-16,18-20H2,(H,30,32)/t24-/m1/s1.
What are the key properties of (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 464.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 129457761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).