(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

C28H29N3O3 — CID 129454295

IUPAC(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C28H29N3O3/c32-26-20-34-28(21-31(26)23-12-5-2-6-13-23)16-9-18-30(19-17-28)27(33)24-14-7-8-15-25(24)29-22-10-3-1-4-11-22/h1-8,10-15,29H,9,16-21H2/t28-/m0/s1
InChIKeyDJSHSPYWFKVHQY-NDEPHWFRSA-N
MW455.56 g/mol
LogP4.86
Rot. Bonds4

About (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 129454295) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID129454295
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C28H29N3O3/c32-26-20-34-28(21-31(26)23-12-5-2-6-13-23)16-9-18-30(19-17-28)27(33)24-14-7-8-15-25(24)29-22-10-3-1-4-11-22/h1-8,10-15,29H,9,16-21H2/t28-/m0/s1
InChIKeyDJSHSPYWFKVHQY-NDEPHWFRSA-N
XLogP4.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 129454295) is (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is O=C(c1ccccc1Nc1ccccc1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)CO2.
What is the InChIKey of (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is DJSHSPYWFKVHQY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-26-20-34-28(21-31(26)23-12-5-2-6-13-23)16-9-18-30(19-17-28)27(33)24-14-7-8-15-25(24)29-22-10-3-1-4-11-22/h1-8,10-15,29H,9,16-21H2/t28-/m0/s1.
What are the key properties of (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 455.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 129454295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).