(1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid

C23H18N2O5 — CID 177481202

IUPAC(1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3c4ccccc4C(=O)N(Cc4ccccc4)[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C23H18N2O5/c26-19-14-8-4-5-9-15(14)25-20(27)18-17(21(28)29)16-10-11-23(18,30-16)22(25)24(19)12-13-6-2-1-3-7-13/h1-11,16-18,22H,12H2,(H,28,29)/t16-,17-,18+,22-,23+/m1/s1
InChIKeyBAZOIFVYSSLGMS-BZVMJTILSA-N
MW402.41 g/mol
LogP2.04
Rot. Bonds3

About (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid

(1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid (PubChem CID 177481202) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
PubChem CID177481202
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name(1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3c4ccccc4C(=O)N(Cc4ccccc4)[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C23H18N2O5/c26-19-14-8-4-5-9-15(14)25-20(27)18-17(21(28)29)16-10-11-23(18,30-16)22(25)24(19)12-13-6-2-1-3-7-13/h1-11,16-18,22H,12H2,(H,28,29)/t16-,17-,18+,22-,23+/m1/s1
InChIKeyBAZOIFVYSSLGMS-BZVMJTILSA-N
XLogP2.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-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,5R,7S)-3-benzyl-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 154808916
(1R,2R,12S,13R,14S)-11-oxo-17-oxa-3-thia-10-azapentacyclo[12.2.1.01,12.02,10.04,9]heptadeca-4,6,8,15-tetraene-13-carboxylic acid
CID 102136327
dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate
CID 137295477
(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
CID 163046092
(1S,2S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943
(1R,2R,5S,6R,7R)-3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98124704
3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3154620
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668496
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1S,2S,5R,6S,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390630

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The IUPAC name of (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid (CID 177481202) is (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid.
What is the SMILES notation for (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The canonical SMILES for (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid is O=C(O)[C@H]1[C@H]2C(=O)N3c4ccccc4C(=O)N(Cc4ccccc4)[C@H]3[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The InChIKey is BAZOIFVYSSLGMS-BZVMJTILSA-N. The full InChI is InChI=1S/C23H18N2O5/c26-19-14-8-4-5-9-15(14)25-20(27)18-17(21(28)29)16-10-11-23(18,30-16)22(25)24(19)12-13-6-2-1-3-7-13/h1-11,16-18,22H,12H2,(H,28,29)/t16-,17-,18+,22-,23+/m1/s1.
What are the key properties of (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
(1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 177481202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).