4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid

C19H19N3O4 — CID 7002119

IUPAC4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C19H19N3O4/c23-17-3-1-2-16-14-8-12(10-22(16)17)9-21(11-14)19(26)20-15-6-4-13(5-7-15)18(24)25/h1-7,12,14H,8-11H2,(H,20,26)(H,24,25)/t12-,14-/m1/s1
InChIKeyANCRUIZRJBSARJ-TZMCWYRMSA-N
MW353.38 g/mol
LogP2.20
Rot. Bonds2

About 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid

4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid (PubChem CID 7002119) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid
PubChem CID7002119
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C19H19N3O4/c23-17-3-1-2-16-14-8-12(10-22(16)17)9-21(11-14)19(26)20-15-6-4-13(5-7-15)18(24)25/h1-7,12,14H,8-11H2,(H,20,26)(H,24,25)/t12-,14-/m1/s1
InChIKeyANCRUIZRJBSARJ-TZMCWYRMSA-N
XLogP2.20
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1769971
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4-(3-(1-Propionylpiperidin-4-yl)ureido)benzoic acid
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4-(1-Hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoic acid
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4-(3,3-Dimethylureido)benzoic acid
CID 350217
4-(2,4,6-trioxotetrahydropyrimidin-1(2H)-yl)benzoic acid
CID 3855142
2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoic acid
CID 1752242
3-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoic acid
CID 1799208
3-[(4-Ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
CID 4095299
3-({[(3,4-dimethylphenyl)amino]carbonothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid
CID 5098054
Methyl 4-({4-[(1,2,3,4-tetrahydroisoquinolin-2-YL)methyl]piperidine-1-carbonyl}amino)benzoate
CID 16020948
4-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid
CID 70687770

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid (CID 7002119) is 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid?
The InChIKey is ANCRUIZRJBSARJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-17-3-1-2-16-14-8-12(10-22(16)17)9-21(11-14)19(26)20-15-6-4-13(5-7-15)18(24)25/h1-7,12,14H,8-11H2,(H,20,26)(H,24,25)/t12-,14-/m1/s1.
What are the key properties of 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid?
4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoic acid is sourced from PubChem (CID 7002119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).