(2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C23H21F2N3O — CID 86688562

IUPAC(2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C23H21F2N3O/c1-23(2,14-6-4-3-5-7-14)26-22(29)20-17-11-13-10-16(13)21(17)28(27-20)19-9-8-15(24)12-18(19)25/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,29)/t13-,16-/m1/s1
InChIKeyHZJISAONKFNAPO-CZUORRHYSA-N
MW393.44 g/mol
LogP4.48
Rot. Bonds4

About (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 86688562) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID86688562
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C23H21F2N3O/c1-23(2,14-6-4-3-5-7-14)26-22(29)20-17-11-13-10-16(13)21(17)28(27-20)19-9-8-15(24)12-18(19)25/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,29)/t13-,16-/m1/s1
InChIKeyHZJISAONKFNAPO-CZUORRHYSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 86688562) is (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1.
What is the InChIKey of (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is HZJISAONKFNAPO-CZUORRHYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c1-23(2,14-6-4-3-5-7-14)26-22(29)20-17-11-13-10-16(13)21(17)28(27-20)19-9-8-15(24)12-18(19)25/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,29)/t13-,16-/m1/s1.
What are the key properties of (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 86688562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).