(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone

C22H21F2NO4 — CID 110164512

IUPAC(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](Oc3ccccc3F)[C@@H](O)CC2)oc2ccc(F)cc12
InChIInChI=1S/C22H21F2NO4/c1-13-15-12-14(23)6-7-18(15)29-21(13)22(27)25-10-8-17(26)20(9-11-25)28-19-5-3-2-4-16(19)24/h2-7,12,17,20,26H,8-11H2,1H3/t17-,20-/m0/s1
InChIKeyKCQFUWMLCSPUHZ-PXNSSMCTSA-N
MW401.41 g/mol
LogP4.06
Rot. Bonds3

About (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone

(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone (PubChem CID 110164512) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
PubChem CID110164512
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](Oc3ccccc3F)[C@@H](O)CC2)oc2ccc(F)cc12
InChIInChI=1S/C22H21F2NO4/c1-13-15-12-14(23)6-7-18(15)29-21(13)22(27)25-10-8-17(26)20(9-11-25)28-19-5-3-2-4-16(19)24/h2-7,12,17,20,26H,8-11H2,1H3/t17-,20-/m0/s1
InChIKeyKCQFUWMLCSPUHZ-PXNSSMCTSA-N
XLogP4.06
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660150
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957631
2-[1-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetamide
CID 56813575
(E)-but-2-ene;(5-fluoro-3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 144763857
[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 110164505
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
1-[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868286
[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 96537714
1,4-diazabicyclo[3.2.1]octan-4-yl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 138035763
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
CID 110164518
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone (CID 110164512) is (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone is Cc1c(C(=O)N2CC[C@H](Oc3ccccc3F)[C@@H](O)CC2)oc2ccc(F)cc12.
What is the InChIKey of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
The InChIKey is KCQFUWMLCSPUHZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-13-15-12-14(23)6-7-18(15)29-21(13)22(27)25-10-8-17(26)20(9-11-25)28-19-5-3-2-4-16(19)24/h2-7,12,17,20,26H,8-11H2,1H3/t17-,20-/m0/s1.
What are the key properties of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone has a molecular weight of 401.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 110164512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).