1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

C18H20FN3O2 — CID 136570405

IUPAC1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESNCc1ccccc1NC(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C18H20FN3O2/c19-14-7-3-6-13-16(9-4-10-24-17(13)14)22-18(23)21-15-8-2-1-5-12(15)11-20/h1-3,5-8,16H,4,9-11,20H2,(H2,21,22,23)
InChIKeyVSBWAGYOPWGRAH-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.32
Rot. Bonds3

About 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (PubChem CID 136570405) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
PubChem CID136570405
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESNCc1ccccc1NC(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C18H20FN3O2/c19-14-7-3-6-13-16(9-4-10-24-17(13)14)22-18(23)21-15-8-2-1-5-12(15)11-20/h1-3,5-8,16H,4,9-11,20H2,(H2,21,22,23)
InChIKeyVSBWAGYOPWGRAH-UHFFFAOYSA-N
XLogP3.32
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120994186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (CID 136570405) is 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is NCc1ccccc1NC(=O)NC1CCCOc2c(F)cccc21.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The InChIKey is VSBWAGYOPWGRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-14-7-3-6-13-16(9-4-10-24-17(13)14)22-18(23)21-15-8-2-1-5-12(15)11-20/h1-3,5-8,16H,4,9-11,20H2,(H2,21,22,23).
What are the key properties of 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea has a molecular weight of 329.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is sourced from PubChem (CID 136570405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).