N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C30H25ClFN5O — CID 46348087

IUPACN-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(Cl)c1C)C(c1ccc(F)cc1)c1cccn1-2
InChIInChI=1S/C30H25ClFN5O/c1-19-25(31)10-6-11-26(19)33-30(38)36-18-24-20(2)34-37(23-8-4-3-5-9-23)29(24)35-17-7-12-27(35)28(36)21-13-15-22(32)16-14-21/h3-17,28H,18H2,1-2H3,(H,33,38)
InChIKeyWTDYLUHVRNNJSG-UHFFFAOYSA-N
MW526.02 g/mol
LogP7.21
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348087) has the molecular formula C30H25ClFN5O and a molecular weight of 526.02 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348087
Molecular FormulaC30H25ClFN5O
Molecular Weight526.02 g/mol
Exact Mass525.17
IUPAC NameN-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(Cl)c1C)C(c1ccc(F)cc1)c1cccn1-2
InChIInChI=1S/C30H25ClFN5O/c1-19-25(31)10-6-11-26(19)33-30(38)36-18-24-20(2)34-37(23-8-4-3-5-9-23)29(24)35-17-7-12-27(35)28(36)21-13-15-22(32)16-14-21/h3-17,28H,18H2,1-2H3,(H,33,38)
InChIKeyWTDYLUHVRNNJSG-UHFFFAOYSA-N
XLogP7.21
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.02
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348087) is N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(Cl)c1C)C(c1ccc(F)cc1)c1cccn1-2.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is WTDYLUHVRNNJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN5O/c1-19-25(31)10-6-11-26(19)33-30(38)36-18-24-20(2)34-37(23-8-4-3-5-9-23)29(24)35-17-7-12-27(35)28(36)21-13-15-22(32)16-14-21/h3-17,28H,18H2,1-2H3,(H,33,38).
What are the key properties of N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 526.02 g/mol, XLogP of 7.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).