[4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate

C33H37FN2O5 — CID 67900852

IUPAC[4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate
SMILESCC1(C)CC(OC(=O)Nc2cnc3ccccc3c2)CC=C1C(CCC[C@H]1C[C@H](O)CC(=O)O1)c1ccc(F)cc1
InChIInChI=1S/C33H37FN2O5/c1-33(2)19-27(41-32(39)36-24-16-22-6-3-4-9-30(22)35-20-24)14-15-29(33)28(21-10-12-23(34)13-11-21)8-5-7-26-17-25(37)18-31(38)40-26/h3-4,6,9-13,15-16,20,25-28,37H,5,7-8,14,17-19H2,1-2H3,(H,36,39)/t25-,26-,27?,28?/m0/s1
InChIKeyZWURNNDUMNEZMQ-DZKOAGKBSA-N
MW560.67 g/mol
LogP7.06
Rot. Bonds8

About [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate

[4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate (PubChem CID 67900852) has the molecular formula C33H37FN2O5 and a molecular weight of 560.67 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate
PubChem CID67900852
Molecular FormulaC33H37FN2O5
Molecular Weight560.67 g/mol
Exact Mass560.27
IUPAC Name[4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate
SMILESCC1(C)CC(OC(=O)Nc2cnc3ccccc3c2)CC=C1C(CCC[C@H]1C[C@H](O)CC(=O)O1)c1ccc(F)cc1
InChIInChI=1S/C33H37FN2O5/c1-33(2)19-27(41-32(39)36-24-16-22-6-3-4-9-30(22)35-20-24)14-15-29(33)28(21-10-12-23(34)13-11-21)8-5-7-26-17-25(37)18-31(38)40-26/h3-4,6,9-13,15-16,20,25-28,37H,5,7-8,14,17-19H2,1-2H3,(H,36,39)/t25-,26-,27?,28?/m0/s1
InChIKeyZWURNNDUMNEZMQ-DZKOAGKBSA-N
XLogP7.06
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate?
The IUPAC name of [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate (CID 67900852) is [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate?
The canonical SMILES for [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate is CC1(C)CC(OC(=O)Nc2cnc3ccccc3c2)CC=C1C(CCC[C@H]1C[C@H](O)CC(=O)O1)c1ccc(F)cc1.
What is the InChIKey of [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate?
The InChIKey is ZWURNNDUMNEZMQ-DZKOAGKBSA-N. The full InChI is InChI=1S/C33H37FN2O5/c1-33(2)19-27(41-32(39)36-24-16-22-6-3-4-9-30(22)35-20-24)14-15-29(33)28(21-10-12-23(34)13-11-21)8-5-7-26-17-25(37)18-31(38)40-26/h3-4,6,9-13,15-16,20,25-28,37H,5,7-8,14,17-19H2,1-2H3,(H,36,39)/t25-,26-,27?,28?/m0/s1.
What are the key properties of [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate?
[4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate has a molecular weight of 560.67 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)-4-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]butyl]-5,5-dimethylcyclohex-3-en-1-yl] N-quinolin-3-ylcarbamate is sourced from PubChem (CID 67900852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).