(5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one

C20H24N2O2 — CID 164884516

IUPAC(5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
SMILESCC[C@H](C)[C@H]1C(=O)N2C(OC[C@@H]2Cc2ccccc2)c2cccn21
InChIInChI=1S/C20H24N2O2/c1-3-14(2)18-19(23)22-16(12-15-8-5-4-6-9-15)13-24-20(22)17-10-7-11-21(17)18/h4-11,14,16,18,20H,3,12-13H2,1-2H3/t14-,16-,18-,20?/m0/s1
InChIKeyOTHKLYCMWNKBJB-HKKQPTSXSA-N
MW324.42 g/mol
LogP3.56
Rot. Bonds4

About (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one

(5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one (PubChem CID 164884516) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one.

Molecular Properties

Compound Name(5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
PubChem CID164884516
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
SMILESCC[C@H](C)[C@H]1C(=O)N2C(OC[C@@H]2Cc2ccccc2)c2cccn21
InChIInChI=1S/C20H24N2O2/c1-3-14(2)18-19(23)22-16(12-15-8-5-4-6-9-15)13-24-20(22)17-10-7-11-21(17)18/h4-11,14,16,18,20H,3,12-13H2,1-2H3/t14-,16-,18-,20?/m0/s1
InChIKeyOTHKLYCMWNKBJB-HKKQPTSXSA-N
XLogP3.56
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one with MolForge

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Related Compounds

methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate
CID 164884504
(5S,8S)-5-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
CID 164884478
(3R,6S,7aS)-6-butan-2-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 100987078
(2R,4R,5S,8S)-5-methyl-4-phenyl-8-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one
CID 101427546
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-ol
CID 170024227
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
2-benzyl-5-[(2S)-butan-2-yl]morpholin-3-one
CID 67677490
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidin-2-one
CID 170024134
(4S)-4-benzyl-3-[(1S)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924962
(4R)-4-benzyl-3-[(1R)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924961

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The IUPAC name of (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one (CID 164884516) is (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one.
What is the SMILES notation for (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The canonical SMILES for (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one is CC[C@H](C)[C@H]1C(=O)N2C(OC[C@@H]2Cc2ccccc2)c2cccn21.
What is the InChIKey of (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
The InChIKey is OTHKLYCMWNKBJB-HKKQPTSXSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-14(2)18-19(23)22-16(12-15-8-5-4-6-9-15)13-24-20(22)17-10-7-11-21(17)18/h4-11,14,16,18,20H,3,12-13H2,1-2H3/t14-,16-,18-,20?/m0/s1.
What are the key properties of (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one?
(5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one has a molecular weight of 324.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-benzyl-8-[(2S)-butan-2-yl]-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-7-one is sourced from PubChem (CID 164884516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).