(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide

C21H31N3O2 — CID 110201311

IUPAC(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
SMILESO=C1NCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C21H31N3O2/c25-20-18-11-5-6-12-19(18)24(16-8-2-7-14-22-20)21(26)23-15-13-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyGHZVVCSBSGZAAI-MOPGFXCFSA-N
MW357.50 g/mol
LogP3.10
Rot. Bonds3

About (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide

(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide (PubChem CID 110201311) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide.

Molecular Properties

Compound Name(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
PubChem CID110201311
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
SMILESO=C1NCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C21H31N3O2/c25-20-18-11-5-6-12-19(18)24(16-8-2-7-14-22-20)21(26)23-15-13-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyGHZVVCSBSGZAAI-MOPGFXCFSA-N
XLogP3.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide with MolForge

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Related Compounds

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(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
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CID 110201610
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(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
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(8aR,11aS)-1-[2-(3-fluorophenyl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
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(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
The IUPAC name of (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide (CID 110201311) is (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide.
What is the SMILES notation for (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
The canonical SMILES for (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide is O=C1NCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
The InChIKey is GHZVVCSBSGZAAI-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-20-18-11-5-6-12-19(18)24(16-8-2-7-14-22-20)21(26)23-15-13-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2,(H,22,25)(H,23,26)/t18-,19+/m1/s1.
What are the key properties of (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide is sourced from PubChem (CID 110201311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).