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

C18H18F3N3O — CID 118720563

IUPAC(2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CF)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C18H18F3N3O/c1-18(2,8-19)22-17(25)15-12-6-9-5-11(9)16(12)24(23-15)14-4-3-10(20)7-13(14)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,25)/t9-,11-/m1/s1
InChIKeyQQXDNTXCWOQARA-MWLCHTKSSA-N
MW349.36 g/mol
LogP3.29
Rot. Bonds4

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

(2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 118720563) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is (2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-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-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID118720563
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CF)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C18H18F3N3O/c1-18(2,8-19)22-17(25)15-12-6-9-5-11(9)16(12)24(23-15)14-4-3-10(20)7-13(14)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,25)/t9-,11-/m1/s1
InChIKeyQQXDNTXCWOQARA-MWLCHTKSSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.29
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-(1-fluoro-2-methylpropan-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-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 118720563) is (2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-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-(1-fluoro-2-methylpropan-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-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(CF)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is QQXDNTXCWOQARA-MWLCHTKSSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-18(2,8-19)22-17(25)15-12-6-9-5-11(9)16(12)24(23-15)14-4-3-10(20)7-13(14)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,25)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(2,4-difluorophenyl)-N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 3.29, 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-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 118720563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).