(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

C21H31N3O2 — CID 110201310

IUPAC(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
SMILESCc1ccc(CNC(=O)N2CCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H31N3O2/c1-16-9-11-17(12-10-16)15-23-21(26)24-14-6-2-5-13-22-20(25)18-7-3-4-8-19(18)24/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyRLSKWJYRTSYBNK-MOPGFXCFSA-N
MW357.50 g/mol
LogP3.37
Rot. Bonds2

About (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

(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 (PubChem CID 110201310) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110201310
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(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
SMILESCc1ccc(CNC(=O)N2CCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H31N3O2/c1-16-9-11-17(12-10-16)15-23-21(26)24-14-6-2-5-13-22-20(25)18-7-3-4-8-19(18)24/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
InChIKeyRLSKWJYRTSYBNK-MOPGFXCFSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611612
(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
CID 110201610
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199324
(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
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330
(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
(1S,11R)-2-(cyclopentanecarbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201211
N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 56914375
(2R)-N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 95728102
(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201298
(2R)-N-[(4-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
CID 95712196

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 110201310) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CNC(=O)N2CCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is RLSKWJYRTSYBNK-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-9-11-17(12-10-16)15-23-21(26)24-14-6-2-5-13-22-20(25)18-7-3-4-8-19(18)24/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.50 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110201310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).