(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one

C26H25N3O3 — CID 71760030

IUPAC(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1
InChIInChI=1S/C26H25N3O3/c1-17-5-2-3-7-21(17)18-8-10-19(11-9-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-6-4-12-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m1/s1
InChIKeyPWWGPPAFJNXYSE-CUYJMHBOSA-N
MW427.50 g/mol
LogP2.87
Rot. Bonds4

About (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one

(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71760030) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID71760030
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1
InChIInChI=1S/C26H25N3O3/c1-17-5-2-3-7-21(17)18-8-10-19(11-9-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-6-4-12-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m1/s1
InChIKeyPWWGPPAFJNXYSE-CUYJMHBOSA-N
XLogP2.87
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71758902
[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54667900
(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
[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54666578
(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 129012694
(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729925
(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759720
(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729917
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71760030) is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one is Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1.
What is the InChIKey of (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is PWWGPPAFJNXYSE-CUYJMHBOSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-5-2-3-7-21(17)18-8-10-19(11-9-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-6-4-12-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m1/s1.
What are the key properties of (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 427.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71760030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).