2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C15H21N3O2 — CID 62838358

IUPAC2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CCOc2ccccc21
InChIInChI=1S/C15H21N3O2/c19-15(12-17-8-3-6-16-7-9-17)18-10-11-20-14-5-2-1-4-13(14)18/h1-2,4-5,16H,3,6-12H2
InChIKeyKWNYIWZVINONBS-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.71
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 62838358) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID62838358
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CCOc2ccccc21
InChIInChI=1S/C15H21N3O2/c19-15(12-17-8-3-6-16-7-9-17)18-10-11-20-14-5-2-1-4-13(14)18/h1-2,4-5,16H,3,6-12H2
InChIKeyKWNYIWZVINONBS-UHFFFAOYSA-N
XLogP0.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70738140
2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154564468
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155911512
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 72919963
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-piperazin-1-ylethanone
CID 63777523
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-2-ylethanone
CID 66426809
2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62833648
2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154570247
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
CID 154868078

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 62838358) is 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CN1CCCNCC1)N1CCOc2ccccc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is KWNYIWZVINONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-15(12-17-8-3-6-16-7-9-17)18-10-11-20-14-5-2-1-4-13(14)18/h1-2,4-5,16H,3,6-12H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 62838358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).