methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate

C23H22FNO2 — CID 11382916

IUPACmethyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate
SMILESCOC(=O)N(C1=C(c2cccc(F)c2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12)c1ccccc1
InChIInChI=1S/C23H22FNO2/c1-27-23(26)25(18-8-3-2-4-9-18)22-20(14-6-5-7-17(24)13-14)19-15-10-11-16(12-15)21(19)22/h2-9,13,15-16,19,21H,10-12H2,1H3/t15-,16+,19-,21-/m1/s1
InChIKeyHAEDBSFPZNVYJB-NNNWTRQLSA-N
MW363.43 g/mol
LogP5.49
Rot. Bonds3

About methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate

methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate (PubChem CID 11382916) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate
PubChem CID11382916
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Namemethyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate
SMILESCOC(=O)N(C1=C(c2cccc(F)c2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12)c1ccccc1
InChIInChI=1S/C23H22FNO2/c1-27-23(26)25(18-8-3-2-4-9-18)22-20(14-6-5-7-17(24)13-14)19-15-10-11-16(12-15)21(19)22/h2-9,13,15-16,19,21H,10-12H2,1H3/t15-,16+,19-,21-/m1/s1
InChIKeyHAEDBSFPZNVYJB-NNNWTRQLSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate?
The IUPAC name of methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate (CID 11382916) is methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate?
The canonical SMILES for methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate is COC(=O)N(C1=C(c2cccc(F)c2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12)c1ccccc1.
What is the InChIKey of methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate?
The InChIKey is HAEDBSFPZNVYJB-NNNWTRQLSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-27-23(26)25(18-8-3-2-4-9-18)22-20(14-6-5-7-17(24)13-14)19-15-10-11-16(12-15)21(19)22/h2-9,13,15-16,19,21H,10-12H2,1H3/t15-,16+,19-,21-/m1/s1.
What are the key properties of methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate?
methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate has a molecular weight of 363.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate is sourced from PubChem (CID 11382916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).