3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea

C15H21FN2O3 — CID 110013244

IUPAC3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
SMILESCC(O)CN(C)C(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C15H21FN2O3/c1-10(19)9-18(2)15(20)17-13-7-4-8-21-14-11(13)5-3-6-12(14)16/h3,5-6,10,13,19H,4,7-9H2,1-2H3,(H,17,20)
InChIKeyKUMPPVDWPLFRBN-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.06
Rot. Bonds3

About 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea

3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea (PubChem CID 110013244) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
PubChem CID110013244
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
SMILESCC(O)CN(C)C(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C15H21FN2O3/c1-10(19)9-18(2)15(20)17-13-7-4-8-21-14-11(13)5-3-6-12(14)16/h3,5-6,10,13,19H,4,7-9H2,1-2H3,(H,17,20)
InChIKeyKUMPPVDWPLFRBN-UHFFFAOYSA-N
XLogP2.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea
CID 110013273
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-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
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
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
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
1-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 124615370

Frequently Asked Questions

What is the IUPAC name of 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea?
The IUPAC name of 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea (CID 110013244) is 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea.
What is the SMILES notation for 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea?
The canonical SMILES for 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea is CC(O)CN(C)C(=O)NC1CCCOc2c(F)cccc21.
What is the InChIKey of 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea?
The InChIKey is KUMPPVDWPLFRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(19)9-18(2)15(20)17-13-7-4-8-21-14-11(13)5-3-6-12(14)16/h3,5-6,10,13,19H,4,7-9H2,1-2H3,(H,17,20).
What are the key properties of 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea?
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea has a molecular weight of 296.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea is sourced from PubChem (CID 110013244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).