7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C20H27N3O2 — CID 136587938

IUPAC7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2cc(C(=O)N3CC(C)(C)[C@@H]4CCC[C@@H]43)ccc21
InChIInChI=1S/C20H27N3O2/c1-20(2)12-23(16-6-4-5-14(16)20)19(25)13-7-8-17-15(11-13)21-18(24)9-10-22(17)3/h7-8,11,14,16H,4-6,9-10,12H2,1-3H3,(H,21,24)/t14-,16+/m1/s1
InChIKeyQKTAOQLNGASJCR-ZBFHGGJFSA-N
MW341.46 g/mol
LogP3.12
Rot. Bonds1

About 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 136587938) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID136587938
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2cc(C(=O)N3CC(C)(C)[C@@H]4CCC[C@@H]43)ccc21
InChIInChI=1S/C20H27N3O2/c1-20(2)12-23(16-6-4-5-14(16)20)19(25)13-7-8-17-15(11-13)21-18(24)9-10-22(17)3/h7-8,11,14,16H,4-6,9-10,12H2,1-3H3,(H,21,24)/t14-,16+/m1/s1
InChIKeyQKTAOQLNGASJCR-ZBFHGGJFSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one with MolForge

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Related Compounds

1-methyl-7-(4-propylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 126770699
7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 99622294
7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 126769933
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride
CID 119647314
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864
2-[methyl-(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]acetic acid
CID 119346700
1-methyl-4-oxo-N-piperidin-4-yl-N-propyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119825495
N-(1-amino-2-cyclopropylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119575005
N-(1-amino-2-methylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119524136
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918
4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 94469761
1-methyl-N-[2-(methylamino)propyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 120830743

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 136587938) is 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CN1CCC(=O)Nc2cc(C(=O)N3CC(C)(C)[C@@H]4CCC[C@@H]43)ccc21.
What is the InChIKey of 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is QKTAOQLNGASJCR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2)12-23(16-6-4-5-14(16)20)19(25)13-7-8-17-15(11-13)21-18(24)9-10-22(17)3/h7-8,11,14,16H,4-6,9-10,12H2,1-3H3,(H,21,24)/t14-,16+/m1/s1.
What are the key properties of 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 341.46 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 136587938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).