1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea

C15H19F2N3O3 — CID 71893342

IUPAC1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea
SMILESO=C(NCC(O)c1ccc(F)cc1F)NC1CCCCNC1=O
InChIInChI=1S/C15H19F2N3O3/c16-9-4-5-10(11(17)7-9)13(21)8-19-15(23)20-12-3-1-2-6-18-14(12)22/h4-5,7,12-13,21H,1-3,6,8H2,(H,18,22)(H2,19,20,23)
InChIKeyBZTHFBVOZNXJMA-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.97
Rot. Bonds4

About 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea

1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea (PubChem CID 71893342) has the molecular formula C15H19F2N3O3 and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea
PubChem CID71893342
Molecular FormulaC15H19F2N3O3
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Name1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea
SMILESO=C(NCC(O)c1ccc(F)cc1F)NC1CCCCNC1=O
InChIInChI=1S/C15H19F2N3O3/c16-9-4-5-10(11(17)7-9)13(21)8-19-15(23)20-12-3-1-2-6-18-14(12)22/h4-5,7,12-13,21H,1-3,6,8H2,(H,18,22)(H2,19,20,23)
InChIKeyBZTHFBVOZNXJMA-UHFFFAOYSA-N
XLogP0.97
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42959013
1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea
CID 124618427
2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94084776
2-amino-5-fluoro-N-(2-oxoazepan-3-yl)benzamide
CID 43704077
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 124888924
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
N,N'-bis[2-(2,4-difluorophenyl)-2-hydroxyethyl]pentanediamide
CID 166196892
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
CID 2805571
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 38525076

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea (CID 71893342) is 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea is O=C(NCC(O)c1ccc(F)cc1F)NC1CCCCNC1=O.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea?
The InChIKey is BZTHFBVOZNXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O3/c16-9-4-5-10(11(17)7-9)13(21)8-19-15(23)20-12-3-1-2-6-18-14(12)22/h4-5,7,12-13,21H,1-3,6,8H2,(H,18,22)(H2,19,20,23).
What are the key properties of 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea?
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea has a molecular weight of 327.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea is sourced from PubChem (CID 71893342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).