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

C24H23N3O3S — CID 68931304

IUPAC(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCCc1ccccc1-c1cc2c(s1)[C@@H](C(N)=O)N1C[C@@H]2N(OCc2ccccc2)C1=O
InChIInChI=1S/C24H23N3O3S/c1-2-16-10-6-7-11-17(16)20-12-18-19-13-26(21(23(25)28)22(18)31-20)24(29)27(19)30-14-15-8-4-3-5-9-15/h3-12,19,21H,2,13-14H2,1H3,(H2,25,28)/t19-,21-/m0/s1
InChIKeyJHKNOGRVTMRPTN-FPOVZHCZSA-N
MW433.53 g/mol
LogP4.43
Rot. Bonds6

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

(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 68931304) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID68931304
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCCc1ccccc1-c1cc2c(s1)[C@@H](C(N)=O)N1C[C@@H]2N(OCc2ccccc2)C1=O
InChIInChI=1S/C24H23N3O3S/c1-2-16-10-6-7-11-17(16)20-12-18-19-13-26(21(23(25)28)22(18)31-20)24(29)27(19)30-14-15-8-4-3-5-9-15/h3-12,19,21H,2,13-14H2,1H3,(H2,25,28)/t19-,21-/m0/s1
InChIKeyJHKNOGRVTMRPTN-FPOVZHCZSA-N
XLogP4.43
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 68931304) is (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-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)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is CCc1ccccc1-c1cc2c(s1)[C@@H](C(N)=O)N1C[C@@H]2N(OCc2ccccc2)C1=O.
What is the InChIKey of (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is JHKNOGRVTMRPTN-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-16-10-6-7-11-17(16)20-12-18-19-13-26(21(23(25)28)22(18)31-20)24(29)27(19)30-14-15-8-4-3-5-9-15/h3-12,19,21H,2,13-14H2,1H3,(H2,25,28)/t19-,21-/m0/s1.
What are the key properties of (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 68931304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).