1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea

C17H21FN2O3 — CID 111104132

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
SMILESCc1c(CNC(=O)NCC2(O)CCCC2)oc2ccc(F)cc12
InChIInChI=1S/C17H21FN2O3/c1-11-13-8-12(18)4-5-14(13)23-15(11)9-19-16(21)20-10-17(22)6-2-3-7-17/h4-5,8,22H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)
InChIKeyMQGBMZKDMUCZCA-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.98
Rot. Bonds4

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea (PubChem CID 111104132) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
PubChem CID111104132
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
SMILESCc1c(CNC(=O)NCC2(O)CCCC2)oc2ccc(F)cc12
InChIInChI=1S/C17H21FN2O3/c1-11-13-8-12(18)4-5-14(13)23-15(11)9-19-16(21)20-10-17(22)6-2-3-7-17/h4-5,8,22H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)
InChIKeyMQGBMZKDMUCZCA-UHFFFAOYSA-N
XLogP2.98
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618677
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505327
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571561
(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129486351
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
7-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]heptanamide
CID 119754041
2-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119306364
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537749
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754048
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119754051
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119306345

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea (CID 111104132) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea is Cc1c(CNC(=O)NCC2(O)CCCC2)oc2ccc(F)cc12.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea?
The InChIKey is MQGBMZKDMUCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-11-13-8-12(18)4-5-14(13)23-15(11)9-19-16(21)20-10-17(22)6-2-3-7-17/h4-5,8,22H,2-3,6-7,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea has a molecular weight of 320.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea is sourced from PubChem (CID 111104132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).