1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea

C16H18FN3O — CID 170134352

IUPAC1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea
SMILESN#Cc1cccc(CNC(=O)NC2C[C@H](F)C3CC2C3)c1
InChIInChI=1S/C16H18FN3O/c17-14-7-15(13-5-12(14)6-13)20-16(21)19-9-11-3-1-2-10(4-11)8-18/h1-4,12-15H,5-7,9H2,(H2,19,20,21)/t12?,13?,14-,15?/m0/s1
InChIKeyXLVBERXRKMDVRP-YFXXHVASSA-N
MW287.34 g/mol
LogP2.49
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea

1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea (PubChem CID 170134352) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea
PubChem CID170134352
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea
SMILESN#Cc1cccc(CNC(=O)NC2C[C@H](F)C3CC2C3)c1
InChIInChI=1S/C16H18FN3O/c17-14-7-15(13-5-12(14)6-13)20-16(21)19-9-11-3-1-2-10(4-11)8-18/h1-4,12-15H,5-7,9H2,(H2,19,20,21)/t12?,13?,14-,15?/m0/s1
InChIKeyXLVBERXRKMDVRP-YFXXHVASSA-N
XLogP2.49
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66239975
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
CID 169150541
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea (CID 170134352) is 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea is N#Cc1cccc(CNC(=O)NC2C[C@H](F)C3CC2C3)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea?
The InChIKey is XLVBERXRKMDVRP-YFXXHVASSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-14-7-15(13-5-12(14)6-13)20-16(21)19-9-11-3-1-2-10(4-11)8-18/h1-4,12-15H,5-7,9H2,(H2,19,20,21)/t12?,13?,14-,15?/m0/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea?
1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea has a molecular weight of 287.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea is sourced from PubChem (CID 170134352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).