[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone

C17H27N3O — CID 124850203

IUPAC[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)n1cnc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H27N3O/c1-13(2)19-11-15(18-12-19)17(21)20-10-6-5-8-14-7-3-4-9-16(14)20/h11-14,16H,3-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyQCYFVMCIUMQTSW-GOEBONIOSA-N
MW289.42 g/mol
LogP3.65
Rot. Bonds2

About [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone

[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone (PubChem CID 124850203) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
PubChem CID124850203
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)n1cnc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H27N3O/c1-13(2)19-11-15(18-12-19)17(21)20-10-6-5-8-14-7-3-4-9-16(14)20/h11-14,16H,3-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyQCYFVMCIUMQTSW-GOEBONIOSA-N
XLogP3.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone with MolForge

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Related Compounds

[2-(2-phenylethenyl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 126786794
[(2R)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124874162
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone
CID 119047862
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120689002
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-aminopyrazin-2-yl)methanone
CID 113381911
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
(4-chloro-2-pyridinyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 61051101
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloropyrazin-2-yl)methanone
CID 107257889

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The IUPAC name of [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone (CID 124850203) is [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone.
What is the SMILES notation for [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The canonical SMILES for [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone is CC(C)n1cnc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)c1.
What is the InChIKey of [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The InChIKey is QCYFVMCIUMQTSW-GOEBONIOSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)19-11-15(18-12-19)17(21)20-10-6-5-8-14-7-3-4-9-16(14)20/h11-14,16H,3-10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone has a molecular weight of 289.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone is sourced from PubChem (CID 124850203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).