(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide

C21H17F3N4O — CID 15604280

IUPAC(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
SMILESO=C(NNc1ccccc1F)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@H]2C1
InChIInChI=1S/C21H17F3N4O/c22-13-7-8-17(15(24)10-13)28-20-12-6-5-11(9-12)18(20)19(27-28)21(29)26-25-16-4-2-1-3-14(16)23/h1-4,7-8,10-12,25H,5-6,9H2,(H,26,29)/t11-,12-/m0/s1
InChIKeyLAWRKOUQEXQOMY-RYUDHWBXSA-N
MW398.39 g/mol
LogP4.41
Rot. Bonds4

About (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide

(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide (PubChem CID 15604280) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide.

Molecular Properties

Compound Name(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
PubChem CID15604280
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
SMILESO=C(NNc1ccccc1F)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@H]2C1
InChIInChI=1S/C21H17F3N4O/c22-13-7-8-17(15(24)10-13)28-20-12-6-5-11(9-12)18(20)19(27-28)21(29)26-25-16-4-2-1-3-14(16)23/h1-4,7-8,10-12,25H,5-6,9H2,(H,26,29)/t11-,12-/m0/s1
InChIKeyLAWRKOUQEXQOMY-RYUDHWBXSA-N
XLogP4.41
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The IUPAC name of (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide (CID 15604280) is (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide.
What is the SMILES notation for (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The canonical SMILES for (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide is O=C(NNc1ccccc1F)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@H]2C1.
What is the InChIKey of (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The InChIKey is LAWRKOUQEXQOMY-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-13-7-8-17(15(24)10-13)28-20-12-6-5-11(9-12)18(20)19(27-28)21(29)26-25-16-4-2-1-3-14(16)23/h1-4,7-8,10-12,25H,5-6,9H2,(H,26,29)/t11-,12-/m0/s1.
What are the key properties of (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide has a molecular weight of 398.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide is sourced from PubChem (CID 15604280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).