(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid

C19H18N2O5 — CID 54661734

IUPAC(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O5/c22-10-12-14-9-20-13(7-4-8-15(20)23)17(16(12)19(25)26)21(14)18(24)11-5-2-1-3-6-11/h1-8,12,14,16-17,22H,9-10H2,(H,25,26)/t12-,14-,16+,17+/m1/s1
InChIKeyPQUNPQFCUNBFRK-IRWJRLHMSA-N
MW354.36 g/mol
LogP0.74
Rot. Bonds3

About (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid

(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid (PubChem CID 54661734) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
PubChem CID54661734
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O5/c22-10-12-14-9-20-13(7-4-8-15(20)23)17(16(12)19(25)26)21(14)18(24)11-5-2-1-3-6-11/h1-8,12,14,16-17,22H,9-10H2,(H,25,26)/t12-,14-,16+,17+/m1/s1
InChIKeyPQUNPQFCUNBFRK-IRWJRLHMSA-N
XLogP0.74
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664383
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661234
(1S,9R,10R,11R)-N-benzyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661879
(1R,9S,10S,11S)-12-acetyl-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663285
(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664509
(1S,9R,10R,11R)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664400
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663508
(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661931
(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661814
(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663203
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(1,3-thiazol-2-yl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664608
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664354

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The IUPAC name of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid (CID 54661734) is (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The canonical SMILES for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid is O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The InChIKey is PQUNPQFCUNBFRK-IRWJRLHMSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-10-12-14-9-20-13(7-4-8-15(20)23)17(16(12)19(25)26)21(14)18(24)11-5-2-1-3-6-11/h1-8,12,14,16-17,22H,9-10H2,(H,25,26)/t12-,14-,16+,17+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid is sourced from PubChem (CID 54661734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).