(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C22H20ClN3O2 — CID 15603244

IUPAC(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1[C@H]1CC[C@H]2C1
InChIInChI=1S/C22H20ClN3O2/c1-28-18-5-3-2-4-17(18)24-22(27)20-19-13-6-7-14(12-13)21(19)26(25-20)16-10-8-15(23)9-11-16/h2-5,8-11,13-14H,6-7,12H2,1H3,(H,24,27)/t13-,14-/m0/s1
InChIKeyPQUVGECFMVVQQV-KBPBESRZSA-N
MW393.87 g/mol
LogP5.15
Rot. Bonds4

About (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 15603244) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID15603244
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1[C@H]1CC[C@H]2C1
InChIInChI=1S/C22H20ClN3O2/c1-28-18-5-3-2-4-17(18)24-22(27)20-19-13-6-7-14(12-13)21(19)26(25-20)16-10-8-15(23)9-11-16/h2-5,8-11,13-14H,6-7,12H2,1H3,(H,24,27)/t13-,14-/m0/s1
InChIKeyPQUVGECFMVVQQV-KBPBESRZSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029731
N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 67029287
3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 67029442
N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 67029678
1-(4-fluorophenyl)-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24592437
N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029368
N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 24954480
1-(4-chlorophenyl)-5-(furan-2-yl)-N-(2-methoxyphenyl)pyrazole-3-carboxamide
CID 32688634
N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191963
1-(3,4-difluorophenyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55771564
N-(2-methoxyphenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 7245475
N-(2-methoxyphenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20866625

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 15603244) is (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is COc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1[C@H]1CC[C@H]2C1.
What is the InChIKey of (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is PQUVGECFMVVQQV-KBPBESRZSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-28-18-5-3-2-4-17(18)24-22(27)20-19-13-6-7-14(12-13)21(19)26(25-20)16-10-8-15(23)9-11-16/h2-5,8-11,13-14H,6-7,12H2,1H3,(H,24,27)/t13-,14-/m0/s1.
What are the key properties of (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 15603244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).