1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea

C17H23FN2O3 — CID 110013261

IUPAC1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
SMILESO=C(NC1CCCOc2c(F)cccc21)NC1CCCCC1O
InChIInChI=1S/C17H23FN2O3/c18-12-6-3-5-11-13(8-4-10-23-16(11)12)19-17(22)20-14-7-1-2-9-15(14)21/h3,5-6,13-15,21H,1-2,4,7-10H2,(H2,19,20,22)
InChIKeyFQRMLYASFWRVLK-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.64
Rot. Bonds2

About 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea

1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea (PubChem CID 110013261) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
PubChem CID110013261
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
SMILESO=C(NC1CCCOc2c(F)cccc21)NC1CCCCC1O
InChIInChI=1S/C17H23FN2O3/c18-12-6-3-5-11-13(8-4-10-23-16(11)12)19-17(22)20-14-7-1-2-9-15(14)21/h3,5-6,13-15,21H,1-2,4,7-10H2,(H2,19,20,22)
InChIKeyFQRMLYASFWRVLK-UHFFFAOYSA-N
XLogP2.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea with MolForge

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Related Compounds

4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933160
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
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
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183

Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea?
The IUPAC name of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea (CID 110013261) is 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea?
The canonical SMILES for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea is O=C(NC1CCCOc2c(F)cccc21)NC1CCCCC1O.
What is the InChIKey of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea?
The InChIKey is FQRMLYASFWRVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c18-12-6-3-5-11-13(8-4-10-23-16(11)12)19-17(22)20-14-7-1-2-9-15(14)21/h3,5-6,13-15,21H,1-2,4,7-10H2,(H2,19,20,22).
What are the key properties of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea?
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea has a molecular weight of 322.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea is sourced from PubChem (CID 110013261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).