(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C21H18N4O4 — CID 68929511

IUPAC(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)C1c2c(cnn2-c2ccccc2)[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H18N4O4/c26-20(27)19-18-16(11-22-24(18)15-9-5-2-6-10-15)17-12-23(19)21(28)25(17)29-13-14-7-3-1-4-8-14/h1-11,17,19H,12-13H2,(H,26,27)/t17-,19?/m1/s1
InChIKeyFKMBXLOHWVMWKL-DUSLRRAJSA-N
MW390.40 g/mol
LogP2.92
Rot. Bonds5

About (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 68929511) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
PubChem CID68929511
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)C1c2c(cnn2-c2ccccc2)[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H18N4O4/c26-20(27)19-18-16(11-22-24(18)15-9-5-2-6-10-15)17-12-23(19)21(28)25(17)29-13-14-7-3-1-4-8-14/h1-11,17,19H,12-13H2,(H,26,27)/t17-,19?/m1/s1
InChIKeyFKMBXLOHWVMWKL-DUSLRRAJSA-N
XLogP2.92
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid with MolForge

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Related Compounds

(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376318
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135207310
(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
CID 135376527
9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149495
4-ethenyl-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69147604
2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide
CID 135376681
(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 87715162
10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149591
(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149559
11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
CID 69372660
4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one
CID 135376530

Frequently Asked Questions

What is the IUPAC name of (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The IUPAC name of (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 68929511) is (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.
What is the SMILES notation for (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The canonical SMILES for (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is O=C(O)C1c2c(cnn2-c2ccccc2)[C@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The InChIKey is FKMBXLOHWVMWKL-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H18N4O4/c26-20(27)19-18-16(11-22-24(18)15-9-5-2-6-10-15)17-12-23(19)21(28)25(17)29-13-14-7-3-1-4-8-14/h1-11,17,19H,12-13H2,(H,26,27)/t17-,19?/m1/s1.
What are the key properties of (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 68929511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).