(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

C25H29N3O3 — CID 139032424

IUPAC(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
SMILESCC(C)NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C=Cc4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22-,24+/m0/s1
InChIKeyZXHLHOGBZBVYND-WPFOTENUSA-N
MW419.53 g/mol
LogP2.95
Rot. Bonds5

About (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (PubChem CID 139032424) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

Molecular Properties

Compound Name(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
PubChem CID139032424
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
SMILESCC(C)NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C=Cc4ccccc4)cc3)[C@@H]2C1
InChIInChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22-,24+/m0/s1
InChIKeyZXHLHOGBZBVYND-WPFOTENUSA-N
XLogP2.95
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide with MolForge

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Related Compounds

(6S,7R,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760804
(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759877
(6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 139032654
(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729917
(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71729926
(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729925
(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759044
(6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71627341
(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668225
(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668226
(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbuta-1,3-dien-2-yl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 145177055
(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71759426

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The IUPAC name of (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (CID 139032424) is (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.
What is the SMILES notation for (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The canonical SMILES for (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is CC(C)NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C=Cc4ccccc4)cc3)[C@@H]2C1.
What is the InChIKey of (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The InChIKey is ZXHLHOGBZBVYND-WPFOTENUSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22-,24+/m0/s1.
What are the key properties of (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is sourced from PubChem (CID 139032424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).