[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone

C18H24FN5O2 — CID 138808363

IUPAC[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)c2ccc(F)c(OC)c2)CC1
InChIInChI=1S/C18H24FN5O2/c1-3-24-17(20-13-21-24)12-22-7-4-8-23(10-9-22)18(25)14-5-6-15(19)16(11-14)26-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeySHRLPARATALPQC-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.79
Rot. Bonds5

About [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 138808363) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID138808363
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)c2ccc(F)c(OC)c2)CC1
InChIInChI=1S/C18H24FN5O2/c1-3-24-17(20-13-21-24)12-22-7-4-8-23(10-9-22)18(25)14-5-6-15(19)16(11-14)26-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeySHRLPARATALPQC-UHFFFAOYSA-N
XLogP1.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 138807569
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid
CID 154919565
(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115919
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
[4-(ethylamino)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81283284
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (CID 138808363) is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone is CCn1ncnc1CN1CCCN(C(=O)c2ccc(F)c(OC)c2)CC1.
What is the InChIKey of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is SHRLPARATALPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-3-24-17(20-13-21-24)12-22-7-4-8-23(10-9-22)18(25)14-5-6-15(19)16(11-14)26-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3.
What are the key properties of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone has a molecular weight of 361.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 138808363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).