7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C21H29N3O4 — CID 160870464

IUPAC7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCCCCC(=O)CNC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H29N3O4/c1-2-3-5-10-18(25)13-22-20(26)19-12-11-17-14-23(19)21(27)24(17)28-15-16-8-6-4-7-9-16/h4,6-9,17,19H,2-3,5,10-15H2,1H3,(H,22,26)
InChIKeyURLKRECIHIHGBA-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.65
Rot. Bonds10

About 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 160870464) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID160870464
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCCCCC(=O)CNC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H29N3O4/c1-2-3-5-10-18(25)13-22-20(26)19-12-11-17-14-23(19)21(27)24(17)28-15-16-8-6-4-7-9-16/h4,6-9,17,19H,2-3,5,10-15H2,1H3,(H,22,26)
InChIKeyURLKRECIHIHGBA-UHFFFAOYSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
CID 160915524
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158113757
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(5R)-7-oxo-N-(2-pentyl-2-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134260477
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828

Frequently Asked Questions

What is the IUPAC name of 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 160870464) is 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CCCCCC(=O)CNC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is URLKRECIHIHGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-3-5-10-18(25)13-22-20(26)19-12-11-17-14-23(19)21(27)24(17)28-15-16-8-6-4-7-9-16/h4,6-9,17,19H,2-3,5,10-15H2,1H3,(H,22,26).
What are the key properties of 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 160870464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).