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

C18H27FN2O3 — CID 110013273

IUPAC1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea
SMILESCCCCN(CCCO)C(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C18H27FN2O3/c1-2-3-10-21(11-6-12-22)18(23)20-16-9-5-13-24-17-14(16)7-4-8-15(17)19/h4,7-8,16,22H,2-3,5-6,9-13H2,1H3,(H,20,23)
InChIKeyKQEAVIHNVVLFHW-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.23
Rot. Bonds7

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

1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea (PubChem CID 110013273) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea
PubChem CID110013273
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea
SMILESCCCCN(CCCO)C(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C18H27FN2O3/c1-2-3-10-21(11-6-12-22)18(23)20-16-9-5-13-24-17-14(16)7-4-8-15(17)19/h4,7-8,16,22H,2-3,5-6,9-13H2,1H3,(H,20,23)
InChIKeyKQEAVIHNVVLFHW-UHFFFAOYSA-N
XLogP3.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913072
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
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
(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-(3-hydroxypentyl)urea
CID 110013281
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
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea (CID 110013273) is 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea is CCCCN(CCCO)C(=O)NC1CCCOc2c(F)cccc21.
What is the InChIKey of 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea?
The InChIKey is KQEAVIHNVVLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-2-3-10-21(11-6-12-22)18(23)20-16-9-5-13-24-17-14(16)7-4-8-15(17)19/h4,7-8,16,22H,2-3,5-6,9-13H2,1H3,(H,20,23).
What are the key properties of 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea?
1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea has a molecular weight of 338.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 110013273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).