(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C21H22FN5O2 — CID 78849984

IUPAC(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCn1nnc2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc21
InChIInChI=1S/C21H22FN5O2/c1-2-27-19-9-8-15(14-18(19)23-24-27)20(28)25-10-5-11-26(13-12-25)21(29)16-6-3-4-7-17(16)22/h3-4,6-9,14H,2,5,10-13H2,1H3
InChIKeyQWZWRYZMJUMBAH-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.58
Rot. Bonds3

About (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78849984) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78849984
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCn1nnc2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc21
InChIInChI=1S/C21H22FN5O2/c1-2-27-19-9-8-15(14-18(19)23-24-27)20(28)25-10-5-11-26(13-12-25)21(29)16-6-3-4-7-17(16)22/h3-4,6-9,14H,2,5,10-13H2,1H3
InChIKeyQWZWRYZMJUMBAH-UHFFFAOYSA-N
XLogP2.58
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 30855256
1-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806885
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
(1-ethylbenzotriazol-5-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397847
(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115919
(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496380
2-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022419
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
(1-ethylbenzotriazol-5-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900282
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044

Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78849984) is (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is CCn1nnc2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc21.
What is the InChIKey of (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QWZWRYZMJUMBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-2-27-19-9-8-15(14-18(19)23-24-27)20(28)25-10-5-11-26(13-12-25)21(29)16-6-3-4-7-17(16)22/h3-4,6-9,14H,2,5,10-13H2,1H3.
What are the key properties of (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 395.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78849984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).