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

C23H20Cl2FN3O — CID 15603816

IUPAC(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1[C@H]1CC[C@H]2C1
InChIInChI=1S/C23H20Cl2FN3O/c24-16-5-8-19(18(25)12-16)29-22-15-4-3-14(11-15)20(22)21(28-29)23(30)27-10-9-13-1-6-17(26)7-2-13/h1-2,5-8,12,14-15H,3-4,9-11H2,(H,27,30)/t14-,15-/m0/s1
InChIKeyRQVKUFVVORBOET-GJZGRUSLSA-N
MW444.34 g/mol
LogP5.66
Rot. Bonds5

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

(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 15603816) has the molecular formula C23H20Cl2FN3O and a molecular weight of 444.34 g/mol. Its IUPAC name is (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID15603816
Molecular FormulaC23H20Cl2FN3O
Molecular Weight444.34 g/mol
Exact Mass443.10
IUPAC Name(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1[C@H]1CC[C@H]2C1
InChIInChI=1S/C23H20Cl2FN3O/c24-16-5-8-19(18(25)12-16)29-22-15-4-3-14(11-15)20(22)21(28-29)23(30)27-10-9-13-1-6-17(26)7-2-13/h1-2,5-8,12,14-15H,3-4,9-11H2,(H,27,30)/t14-,15-/m0/s1
InChIKeyRQVKUFVVORBOET-GJZGRUSLSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029660
N-tert-butyl-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029447
3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029710
N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67030183
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 15604280
5-cyclopropyl-1-(2,4-dichlorophenyl)-N'-[2-(4-fluorophenyl)acetyl]pyrazole-4-carbohydrazide
CID 55616369
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
N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide
CID 90972958
3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029789
(1S)-3-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 91474500
(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15604395

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 15603816) is (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is O=C(NCCc1ccc(F)cc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1[C@H]1CC[C@H]2C1.
What is the InChIKey of (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is RQVKUFVVORBOET-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O/c24-16-5-8-19(18(25)12-16)29-22-15-4-3-14(11-15)20(22)21(28-29)23(30)27-10-9-13-1-6-17(26)7-2-13/h1-2,5-8,12,14-15H,3-4,9-11H2,(H,27,30)/t14-,15-/m0/s1.
What are the key properties of (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 444.34 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 15603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).