[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate

C26H27Cl2FN4O3 — CID 66647647

About [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate

[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate (PubChem CID 66647647) has the molecular formula C26H27Cl2FN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate.

Molecular Properties

• Compound Name: [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
• PubChem CID: 66647647
• Molecular Formula: C26H27Cl2FN4O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
• SMILES: O=C(NN1CCOCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C26H27Cl2FN4O3/c27-19-8-9-23(22(28)16-19)33-24-18(14-17-4-3-6-20(29)15-17)5-1-2-7-21(24)25(30-33)36-26(34)31-32-10-12-35-13-11-32/h3-4,6,8-9,15-16,18H,1-2,5,7,10-14H2,(H,31,34)
• InChIKey: NKYYKSUWUCWPBJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

The IUPAC name of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate (CID 66647647) is [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate.

What is the SMILES notation for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

The canonical SMILES for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate is O=C(NN1CCOCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

The InChIKey is NKYYKSUWUCWPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O3/c27-19-8-9-23(22(28)16-19)33-24-18(14-17-4-3-6-20(29)15-17)5-1-2-7-21(24)25(30-33)36-26(34)31-32-10-12-35-13-11-32/h3-4,6,8-9,15-16,18H,1-2,5,7,10-14H2,(H,31,34).

What are the key properties of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate has a molecular weight of 533.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate is sourced from PubChem (CID 66647647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).