[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C21H28N6O2 — CID 166276352

IUPAC[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCN(C)CC1CN(C(=O)c2cnc(N3CCCNCC3)cn2)c2ccccc2O1
InChIInChI=1S/C21H28N6O2/c1-25(2)14-16-15-27(18-6-3-4-7-19(18)29-16)21(28)17-12-24-20(13-23-17)26-10-5-8-22-9-11-26/h3-4,6-7,12-13,16,22H,5,8-11,14-15H2,1-2H3
InChIKeyFPKHEKLLUXKJQO-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.25
Rot. Bonds4

About [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 166276352) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID166276352
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCN(C)CC1CN(C(=O)c2cnc(N3CCCNCC3)cn2)c2ccccc2O1
InChIInChI=1S/C21H28N6O2/c1-25(2)14-16-15-27(18-6-3-4-7-19(18)29-16)21(28)17-12-24-20(13-23-17)26-10-5-8-22-9-11-26/h3-4,6-7,12-13,16,22H,5,8-11,14-15H2,1-2H3
InChIKeyFPKHEKLLUXKJQO-UHFFFAOYSA-N
XLogP1.25
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 166276352) is [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CN(C)CC1CN(C(=O)c2cnc(N3CCCNCC3)cn2)c2ccccc2O1.
What is the InChIKey of [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is FPKHEKLLUXKJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25(2)14-16-15-27(18-6-3-4-7-19(18)29-16)21(28)17-12-24-20(13-23-17)26-10-5-8-22-9-11-26/h3-4,6-7,12-13,16,22H,5,8-11,14-15H2,1-2H3.
What are the key properties of [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 396.50 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 166276352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).