1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide

C22H20FN5O2 — CID 130317358

IUPAC1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2CC2c2cccnc21
InChIInChI=1S/C22H20FN5O2/c1-27-20-14(8-5-9-24-20)15-10-16(15)18(22(27)30)25-21(29)19-17(23)12-28(26-19)11-13-6-3-2-4-7-13/h2-9,12,15-16,18H,10-11H2,1H3,(H,25,29)/t15?,16?,18-/m0/s1
InChIKeyHZUNCJCYVVGKKF-HTWSVDAQSA-N
MW405.43 g/mol
LogP2.34
Rot. Bonds4

About 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide (PubChem CID 130317358) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
PubChem CID130317358
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2CC2c2cccnc21
InChIInChI=1S/C22H20FN5O2/c1-27-20-14(8-5-9-24-20)15-10-16(15)18(22(27)30)25-21(29)19-17(23)12-28(26-19)11-13-6-3-2-4-7-13/h2-9,12,15-16,18H,10-11H2,1H3,(H,25,29)/t15?,16?,18-/m0/s1
InChIKeyHZUNCJCYVVGKKF-HTWSVDAQSA-N
XLogP2.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide (CID 130317358) is 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2CC2c2cccnc21.
What is the InChIKey of 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
The InChIKey is HZUNCJCYVVGKKF-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-27-20-14(8-5-9-24-20)15-10-16(15)18(22(27)30)25-21(29)19-17(23)12-28(26-19)11-13-6-3-2-4-7-13/h2-9,12,15-16,18H,10-11H2,1H3,(H,25,29)/t15?,16?,18-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130317358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).