5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride

C19H16ClN3O2 — CID 57453921

IUPAC5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride
SMILESO=C(Cl)c1cnc(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)cn1
InChIInChI=1S/C19H16ClN3O2/c20-19(24)17-11-22-18(12-21-17)25-16-5-4-13-6-8-23(15-2-1-3-15)9-7-14(13)10-16/h1-5,10-12H,6-9H2
InChIKeyMLLQPOKSQDEBQJ-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.50
Rot. Bonds4

About 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride

5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride (PubChem CID 57453921) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride.

Molecular Properties

Compound Name5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride
PubChem CID57453921
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride
SMILESO=C(Cl)c1cnc(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)cn1
InChIInChI=1S/C19H16ClN3O2/c20-19(24)17-11-22-18(12-21-17)25-16-5-4-13-6-8-23(15-2-1-3-15)9-7-14(13)10-16/h1-5,10-12H,6-9H2
InChIKeyMLLQPOKSQDEBQJ-UHFFFAOYSA-N
XLogP3.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

Gsk-207040
CID 10473209
6-[3-(Trifluoromethyl)phenoxy]pyrazine-2-carbonyl chloride
CID 88354820
5-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-2-pyrazinecarboxamide
CID 10065738
N-Methyl-5-{[3-(3-methylcyclopentyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl]oxy}-2-pyrazinecarboxamide
CID 10091181
5-(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-pyrazine-2-carboxylic acid
CID 10315136
1-[5-(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-pyrazin-2-yl]-1-morpholin-4-yl-methanone
CID 10409185
5-[(3-Cyclopentyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-N-methyl-2-pyrazinecarboxamide
CID 10451546
5-(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-pyrazine-2-carboxylic acid methyl ester
CID 10473278
Methyl 5-{[2-(1-pyrrolidinyl)-2,3-dihydro-1H-inden-5-yl]oxy}-2-pyrazinecarboxylate
CID 11530184
5-[[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-N-methylpyrazine-2-carboxamide
CID 11610016
5-[(3-{[(1,1-Dimethylethyl)oxy]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-2-pyrazinecarboxylic acid
CID 57437621
N-Methyl-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)-2-pyrazinecarboxamide
CID 57440291

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride?
The IUPAC name of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride (CID 57453921) is 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride.
What is the SMILES notation for 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride?
The canonical SMILES for 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride is O=C(Cl)c1cnc(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)cn1.
What is the InChIKey of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride?
The InChIKey is MLLQPOKSQDEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-19(24)17-11-22-18(12-21-17)25-16-5-4-13-6-8-23(15-2-1-3-15)9-7-14(13)10-16/h1-5,10-12H,6-9H2.
What are the key properties of 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride?
5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride has a molecular weight of 353.81 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carbonyl chloride is sourced from PubChem (CID 57453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).