[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C18H25N3O2 — CID 95906377

IUPAC[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCN(C(=O)C2[C@H]3CCCC[C@@H]23)CC1
InChIInChI=1S/C18H25N3O2/c22-17(15-7-3-8-19-15)20-9-4-10-21(12-11-20)18(23)16-13-5-1-2-6-14(13)16/h3,7-8,13-14,16,19H,1-2,4-6,9-12H2/t13-,14+,16?
InChIKeyVJQDMOIQRKSOTM-MZBDJJRSSA-N
MW315.42 g/mol
LogP2.13
Rot. Bonds2

About [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 95906377) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID95906377
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCN(C(=O)C2[C@H]3CCCC[C@@H]23)CC1
InChIInChI=1S/C18H25N3O2/c22-17(15-7-3-8-19-15)20-9-4-10-21(12-11-20)18(23)16-13-5-1-2-6-14(13)16/h3,7-8,13-14,16,19H,1-2,4-6,9-12H2/t13-,14+,16?
InChIKeyVJQDMOIQRKSOTM-MZBDJJRSSA-N
XLogP2.13
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
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[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
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(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
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(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
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4-(1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 95906377) is [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc[nH]1)N1CCCN(C(=O)C2[C@H]3CCCC[C@@H]23)CC1.
What is the InChIKey of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VJQDMOIQRKSOTM-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-17(15-7-3-8-19-15)20-9-4-10-21(12-11-20)18(23)16-13-5-1-2-6-14(13)16/h3,7-8,13-14,16,19H,1-2,4-6,9-12H2/t13-,14+,16?.
What are the key properties of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 315.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95906377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).