[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C21H31N3O2 — CID 134703759

IUPAC[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)o1
InChIInChI=1S/C21H31N3O2/c1-14-19(26-15(2)22-14)20(25)24-9-5-8-23(10-11-24)13-16-6-7-17-12-18(16)21(17,3)4/h6,17-18H,5,7-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyGKZYCQMRKDWTBY-ROUUACIJSA-N
MW357.50 g/mol
LogP3.43
Rot. Bonds3

About [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 134703759) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
PubChem CID134703759
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)o1
InChIInChI=1S/C21H31N3O2/c1-14-19(26-15(2)22-14)20(25)24-9-5-8-23(10-11-24)13-16-6-7-17-12-18(16)21(17,3)4/h6,17-18H,5,7-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyGKZYCQMRKDWTBY-ROUUACIJSA-N
XLogP3.43
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45201757
1-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 110684804
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 131939280
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 138809918
1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29088212
5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-(2-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 155568387
(2,4-dimethyl-1,3-oxazol-5-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124574481
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 81484912
2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 81450618
(2-methyl-4-propan-2-yl-1,3-oxazol-5-yl)-pyrrolidin-1-ylmethanone
CID 110684621
2,4-dimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 118789869
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 120809881

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 134703759) is [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)o1.
What is the InChIKey of [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The InChIKey is GKZYCQMRKDWTBY-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14-19(26-15(2)22-14)20(25)24-9-5-8-23(10-11-24)13-16-6-7-17-12-18(16)21(17,3)4/h6,17-18H,5,7-13H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 134703759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).