(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

C24H23F2N3O — CID 91474500

IUPAC(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
SMILESCC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CC[C@H]2C1)c1ccccc1
InChIInChI=1S/C24H23F2N3O/c1-24(2,16-6-4-3-5-7-16)27-23(30)21-20-14-8-9-15(12-14)22(20)29(28-21)19-11-10-17(25)13-18(19)26/h3-7,10-11,13-15H,8-9,12H2,1-2H3,(H,27,30)/t14?,15-/m0/s1
InChIKeyIRDMCGOYAJHWNO-LOACHALJSA-N
MW407.46 g/mol
LogP5.18
Rot. Bonds4

About (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

(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 (PubChem CID 91474500) has the molecular formula C24H23F2N3O and a molecular weight of 407.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91474500
Molecular FormulaC24H23F2N3O
Molecular Weight407.46 g/mol
Exact Mass407.18
IUPAC Name(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
SMILESCC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CC[C@H]2C1)c1ccccc1
InChIInChI=1S/C24H23F2N3O/c1-24(2,16-6-4-3-5-7-16)27-23(30)21-20-14-8-9-15(12-14)22(20)29(28-21)19-11-10-17(25)13-18(19)26/h3-7,10-11,13-15H,8-9,12H2,1-2H3,(H,27,30)/t14?,15-/m0/s1
InChIKeyIRDMCGOYAJHWNO-LOACHALJSA-N
XLogP5.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CC[C@H]2C1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is IRDMCGOYAJHWNO-LOACHALJSA-N. The full InChI is InChI=1S/C24H23F2N3O/c1-24(2,16-6-4-3-5-7-16)27-23(30)21-20-14-8-9-15(12-14)22(20)29(28-21)19-11-10-17(25)13-18(19)26/h3-7,10-11,13-15H,8-9,12H2,1-2H3,(H,27,30)/t14?,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91474500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).