(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C16H15N3O3S — CID 68929565

IUPAC(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCc1ccccc1-c1cc2c(s1)[C@@H](C(N)=O)N1C[C@@H]2N(O)C1=O
InChIInChI=1S/C16H15N3O3S/c1-8-4-2-3-5-9(8)12-6-10-11-7-18(16(21)19(11)22)13(15(17)20)14(10)23-12/h2-6,11,13,22H,7H2,1H3,(H2,17,20)/t11-,13-/m0/s1
InChIKeyYKMVBQCCMCOGIO-AAEUAGOBSA-N
MW329.38 g/mol
LogP2.43
Rot. Bonds2

About (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 68929565) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID68929565
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCc1ccccc1-c1cc2c(s1)[C@@H](C(N)=O)N1C[C@@H]2N(O)C1=O
InChIInChI=1S/C16H15N3O3S/c1-8-4-2-3-5-9(8)12-6-10-11-7-18(16(21)19(11)22)13(15(17)20)14(10)23-12/h2-6,11,13,22H,7H2,1H3,(H2,17,20)/t11-,13-/m0/s1
InChIKeyYKMVBQCCMCOGIO-AAEUAGOBSA-N
XLogP2.43
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide with MolForge

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Related Compounds

[7-Carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 9982820
(1R,7R)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68926159
(1S)-9-oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68926160
9-Oxo-10-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68926163
[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 68929517
(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68932163
(1S)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68932164
10-Hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68932165
[(1R,7R)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 69149537
9-Oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 87626556
[(1S,7R)-7-(2-amino-2-oxoethyl)-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 140051302
2-[(1S,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]acetamide
CID 140051315

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 68929565) is (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is Cc1ccccc1-c1cc2c(s1)[C@@H](C(N)=O)N1C[C@@H]2N(O)C1=O.
What is the InChIKey of (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is YKMVBQCCMCOGIO-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-8-4-2-3-5-9(8)12-6-10-11-7-18(16(21)19(11)22)13(15(17)20)14(10)23-12/h2-6,11,13,22H,7H2,1H3,(H2,17,20)/t11-,13-/m0/s1.
What are the key properties of (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 68929565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).