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

C18H30N4O — CID 124860569

IUPAC[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C18H30N4O/c1-14(2)10-12-21-13-16(19-20-21)18(23)22-11-6-5-8-15-7-3-4-9-17(15)22/h13-15,17H,3-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyCPPXMNLQIJHNIA-DOTOQJQBSA-N
MW318.47 g/mol
LogP3.51
Rot. Bonds4

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

[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (PubChem CID 124860569) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-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-(3-methylbutyl)triazol-4-yl]methanone
PubChem CID124860569
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C18H30N4O/c1-14(2)10-12-21-13-16(19-20-21)18(23)22-11-6-5-8-15-7-3-4-9-17(15)22/h13-15,17H,3-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyCPPXMNLQIJHNIA-DOTOQJQBSA-N
XLogP3.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119648925
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone
CID 119047862
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589213
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 128983112
[(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

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-(3-methylbutyl)triazol-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-(3-methylbutyl)triazol-4-yl]methanone (CID 124860569) is [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-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-(3-methylbutyl)triazol-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-(3-methylbutyl)triazol-4-yl]methanone is CC(C)CCn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)nn1.
What is the InChIKey of [(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The InChIKey is CPPXMNLQIJHNIA-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)10-12-21-13-16(19-20-21)18(23)22-11-6-5-8-15-7-3-4-9-17(15)22/h13-15,17H,3-12H2,1-2H3/t15-,17+/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-(3-methylbutyl)triazol-4-yl]methanone?
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone has a molecular weight of 318.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-methylbutyl)triazol-4-yl]methanone is sourced from PubChem (CID 124860569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).