1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea

C16H19FN2O2 — CID 118767553

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-21-13-4-5-15(14(17)8-13)19-16(20)18-9-12-7-10-2-3-11(12)6-10/h2-5,8,10-12H,6-7,9H2,1H3,(H2,18,19,20)/t10-,11+,12+/m1/s1
InChIKeyMMMRNMDGYQWFJF-WOPDTQHZSA-N
MW290.34 g/mol
LogP3.17
Rot. Bonds4

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea (PubChem CID 118767553) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea
PubChem CID118767553
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-21-13-4-5-15(14(17)8-13)19-16(20)18-9-12-7-10-2-3-11(12)6-10/h2-5,8,10-12H,6-7,9H2,1H3,(H2,18,19,20)/t10-,11+,12+/m1/s1
InChIKeyMMMRNMDGYQWFJF-WOPDTQHZSA-N
XLogP3.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
CID 118785133
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline
CID 43758056
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 99794235
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenylurea
CID 4610236
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-chloro-5-methoxyaniline
CID 55192947
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 63362740
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124861754
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
CID 99794690
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
CID 51721595
methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate
CID 43784798
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea (CID 118767553) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea is COc1ccc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(F)c1.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea?
The InChIKey is MMMRNMDGYQWFJF-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-21-13-4-5-15(14(17)8-13)19-16(20)18-9-12-7-10-2-3-11(12)6-10/h2-5,8,10-12H,6-7,9H2,1H3,(H2,18,19,20)/t10-,11+,12+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea has a molecular weight of 290.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(2-fluoro-4-methoxyphenyl)urea is sourced from PubChem (CID 118767553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).