[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C18H19ClF2N2O3 — CID 134710976

IUPAC[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCCN(Cc2ccc(Cl)o2)CC1
InChIInChI=1S/C18H19ClF2N2O3/c1-25-14-5-4-13(20)17(21)16(14)18(24)23-8-2-7-22(9-10-23)11-12-3-6-15(19)26-12/h3-6H,2,7-11H2,1H3
InChIKeyQYJLEIYZKUQVLD-UHFFFAOYSA-N
MW384.81 g/mol
LogP3.57
Rot. Bonds4

About [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 134710976) has the molecular formula C18H19ClF2N2O3 and a molecular weight of 384.81 g/mol. Its IUPAC name is [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID134710976
Molecular FormulaC18H19ClF2N2O3
Molecular Weight384.81 g/mol
Exact Mass384.11
IUPAC Name[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCCN(Cc2ccc(Cl)o2)CC1
InChIInChI=1S/C18H19ClF2N2O3/c1-25-14-5-4-13(20)17(21)16(14)18(24)23-8-2-7-22(9-10-23)11-12-3-6-15(19)26-12/h3-6H,2,7-11H2,1H3
InChIKeyQYJLEIYZKUQVLD-UHFFFAOYSA-N
XLogP3.57
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone with MolForge

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Related Compounds

(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 70705968
(4-chlorophenyl)-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]methanone
CID 84592898
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 134710976) is [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)N1CCCN(Cc2ccc(Cl)o2)CC1.
What is the InChIKey of [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is QYJLEIYZKUQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O3/c1-25-14-5-4-13(20)17(21)16(14)18(24)23-8-2-7-22(9-10-23)11-12-3-6-15(19)26-12/h3-6H,2,7-11H2,1H3.
What are the key properties of [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 384.81 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 134710976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).