2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone

C18H26N2O2 — CID 119043545

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C2CC2)oc1C(=O)N1CCCCC2CCCCC21
InChIInChI=1S/C18H26N2O2/c1-12-16(22-17(19-12)14-9-10-14)18(21)20-11-5-4-7-13-6-2-3-8-15(13)20/h13-15H,2-11H2,1H3
InChIKeyDLICUDJEIGAGDD-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.05
Rot. Bonds2

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 119043545) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID119043545
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C2CC2)oc1C(=O)N1CCCCC2CCCCC21
InChIInChI=1S/C18H26N2O2/c1-12-16(22-17(19-12)14-9-10-14)18(21)20-11-5-4-7-13-6-2-3-8-15(13)20/h13-15H,2-11H2,1H3
InChIKeyDLICUDJEIGAGDD-UHFFFAOYSA-N
XLogP4.05
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-Ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-(4-methylpentyl)morpholine
CID 45230778
(3S)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-N,N-dimethylazepan-3-amine
CID 70774249
2-(Cyclopropylmethyl)-9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72934339
(2,4-dimethyl-1,3-oxazol-5-yl)-[(3S)-3-propan-2-yl-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124291679
N-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dimethyl-N-propan-2-yl-1,3-oxazole-5-carboxamide
CID 126800338
[2-(Cyclopropylmethyl)-4-methyl-1,3-oxazol-5-yl]-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
CID 126801222
1-[(4,4-Difluorocyclohexyl)methyl]-4-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-1,4-diazepane formate
CID 135116320
[4-[(4,4-Difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid
CID 154918690
11-[(2-Ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 56750719
Azepan-1-yl-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)azetidin-3-yl]methanone
CID 92633078
Azepan-1-yl-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]methanone
CID 110246539
N-(1-cyclohexyl-2-methylpropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 59721490

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone (CID 119043545) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone is Cc1nc(C2CC2)oc1C(=O)N1CCCCC2CCCCC21.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is DLICUDJEIGAGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-16(22-17(19-12)14-9-10-14)18(21)20-11-5-4-7-13-6-2-3-8-15(13)20/h13-15H,2-11H2,1H3.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 302.42 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 119043545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).