[(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate

C30H36FN3O3 — CID 66647533

About [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate

[(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 66647533) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
• PubChem CID: 66647533
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
• SMILES: O=C(N[C@@H](CO)c1ccccc1)Oc1nn(C2CCCCC2)c2c1CCCC[C@H]2Cc1ccc(F)cc1
• InChI: InChI=1S/C30H36FN3O3/c31-24-17-15-21(16-18-24)19-23-11-7-8-14-26-28(23)34(25-12-5-2-6-13-25)33-29(26)37-30(36)32-27(20-35)22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23,25,27,35H,2,5-8,11-14,19-20H2,(H,32,36)/t23-,27-/m0/s1
• InChIKey: WFOGPWJCNFCEJS-HOFKKMOUSA-N
• XLogP: 6.40
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?

The IUPAC name of [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate (CID 66647533) is [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate.

What is the SMILES notation for [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?

The canonical SMILES for [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate is O=C(N[C@@H](CO)c1ccccc1)Oc1nn(C2CCCCC2)c2c1CCCC[C@H]2Cc1ccc(F)cc1.

What is the InChIKey of [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?

The InChIKey is WFOGPWJCNFCEJS-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H36FN3O3/c31-24-17-15-21(16-18-24)19-23-11-7-8-14-26-28(23)34(25-12-5-2-6-13-25)33-29(26)37-30(36)32-27(20-35)22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23,25,27,35H,2,5-8,11-14,19-20H2,(H,32,36)/t23-,27-/m0/s1.

What are the key properties of [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate?

[(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 505.63 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 66647533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).