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

C16H23FN2O3 — CID 110013281

IUPAC1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
SMILESCCC(O)CCNC(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C16H23FN2O3/c1-2-11(20)8-9-18-16(21)19-14-7-4-10-22-15-12(14)5-3-6-13(15)17/h3,5-6,11,14,20H,2,4,7-10H2,1H3,(H2,18,19,21)
InChIKeyBENSNUTVUFHGKM-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.50
Rot. Bonds5

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

1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea (PubChem CID 110013281) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea.

Molecular Properties

Compound Name1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
PubChem CID110013281
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
SMILESCCC(O)CCNC(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C16H23FN2O3/c1-2-11(20)8-9-18-16(21)19-14-7-4-10-22-15-12(14)5-3-6-13(15)17/h3,5-6,11,14,20H,2,4,7-10H2,1H3,(H2,18,19,21)
InChIKeyBENSNUTVUFHGKM-UHFFFAOYSA-N
XLogP2.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
CID 154760203
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
CID 122011176
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea?
The IUPAC name of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea (CID 110013281) is 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea.
What is the SMILES notation for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea?
The canonical SMILES for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea is CCC(O)CCNC(=O)NC1CCCOc2c(F)cccc21.
What is the InChIKey of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea?
The InChIKey is BENSNUTVUFHGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-2-11(20)8-9-18-16(21)19-14-7-4-10-22-15-12(14)5-3-6-13(15)17/h3,5-6,11,14,20H,2,4,7-10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea?
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea has a molecular weight of 310.37 g/mol, XLogP of 2.50, 5 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-(3-hydroxypentyl)urea is sourced from PubChem (CID 110013281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).