1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone

C22H24N4O2 — CID 138380028

IUPAC1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(C)c(N2CCCN(C(=O)C3=Cc4ccccc4OC=C3)CC2)n1
InChIInChI=1S/C22H24N4O2/c1-16-15-23-17(2)21(24-16)25-9-5-10-26(12-11-25)22(27)19-8-13-28-20-7-4-3-6-18(20)14-19/h3-4,6-8,13-15H,5,9-12H2,1-2H3
InChIKeyPSKOTLJGFZLDLZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.12
Rot. Bonds2

About 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone

1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138380028) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138380028
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(C)c(N2CCCN(C(=O)C3=Cc4ccccc4OC=C3)CC2)n1
InChIInChI=1S/C22H24N4O2/c1-16-15-23-17(2)21(24-16)25-9-5-10-26(12-11-25)22(27)19-8-13-28-20-7-4-3-6-18(20)14-19/h3-4,6-8,13-15H,5,9-12H2,1-2H3
InChIKeyPSKOTLJGFZLDLZ-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
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[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138808982
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
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(2R)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 124752724
5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 156585711
2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3H-quinazolin-4-one
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2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methylpyran-4-one
CID 77082199
[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 90647890
(2-chloro-4-fluorophenyl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133469270
[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 91771469
N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone (CID 138380028) is 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone is Cc1cnc(C)c(N2CCCN(C(=O)C3=Cc4ccccc4OC=C3)CC2)n1.
What is the InChIKey of 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PSKOTLJGFZLDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-15-23-17(2)21(24-16)25-9-5-10-26(12-11-25)22(27)19-8-13-28-20-7-4-3-6-18(20)14-19/h3-4,6-8,13-15H,5,9-12H2,1-2H3.
What are the key properties of 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone?
1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 376.46 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138380028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).