N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C22H25F2N3O — CID 67030183

IUPACN-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C22H25F2N3O/c23-16-8-9-18(17(24)11-16)27-21-15-7-6-14(10-15)19(21)20(26-27)22(28)25-12-13-4-2-1-3-5-13/h8-9,11,13-15H,1-7,10,12H2,(H,25,28)
InChIKeyNZXAAZOTJKNZFB-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.83
Rot. Bonds4

About N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67030183) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID67030183
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C22H25F2N3O/c23-16-8-9-18(17(24)11-16)27-21-15-7-6-14(10-15)19(21)20(26-27)22(28)25-12-13-4-2-1-3-5-13/h8-9,11,13-15H,1-7,10,12H2,(H,25,28)
InChIKeyNZXAAZOTJKNZFB-UHFFFAOYSA-N
XLogP4.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67030183) is N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is O=C(NCC1CCCCC1)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1.
What is the InChIKey of N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is NZXAAZOTJKNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c23-16-8-9-18(17(24)11-16)27-21-15-7-6-14(10-15)19(21)20(26-27)22(28)25-12-13-4-2-1-3-5-13/h8-9,11,13-15H,1-7,10,12H2,(H,25,28).
What are the key properties of N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).