(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C21H22ClFN2O3 — CID 46245168

IUPAC(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1COc2cc(Cl)ccc2O1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN2O3/c22-16-4-7-18-19(12-16)27-14-20(28-18)21(26)25-9-1-8-24(10-11-25)13-15-2-5-17(23)6-3-15/h2-7,12,20H,1,8-11,13-14H2
InChIKeyXQZNMMMXAZKHNO-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.35
Rot. Bonds3

About (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 46245168) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID46245168
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1COc2cc(Cl)ccc2O1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN2O3/c22-16-4-7-18-19(12-16)27-14-20(28-18)21(26)25-9-1-8-24(10-11-25)13-15-2-5-17(23)6-3-15/h2-7,12,20H,1,8-11,13-14H2
InChIKeyXQZNMMMXAZKHNO-UHFFFAOYSA-N
XLogP3.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 167880133
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
5-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869550
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
N-(2,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioamide
CID 5009727
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119838929

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 46245168) is (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(C1COc2cc(Cl)ccc2O1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XQZNMMMXAZKHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-16-4-7-18-19(12-16)27-14-20(28-18)21(26)25-9-1-8-24(10-11-25)13-15-2-5-17(23)6-3-15/h2-7,12,20H,1,8-11,13-14H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 404.87 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46245168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).