1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one

C16H26N4O2 — CID 97468925

IUPAC1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(CCN(C)C)c2ncccc2C1
InChIInChI=1S/C16H26N4O2/c1-18(2)8-9-19-10-11-20(15(21)6-12-22-3)13-14-5-4-7-17-16(14)19/h4-5,7H,6,8-13H2,1-3H3
InChIKeyBKKNJSDLDZHOHH-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.83
Rot. Bonds6

About 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one

1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one (PubChem CID 97468925) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one
PubChem CID97468925
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(CCN(C)C)c2ncccc2C1
InChIInChI=1S/C16H26N4O2/c1-18(2)8-9-19-10-11-20(15(21)6-12-22-3)13-14-5-4-7-17-16(14)19/h4-5,7H,6,8-13H2,1-3H3
InChIKeyBKKNJSDLDZHOHH-UHFFFAOYSA-N
XLogP0.83
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one (CID 97468925) is 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(CCN(C)C)c2ncccc2C1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one?
The InChIKey is BKKNJSDLDZHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18(2)8-9-19-10-11-20(15(21)6-12-22-3)13-14-5-4-7-17-16(14)19/h4-5,7H,6,8-13H2,1-3H3.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one?
1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one has a molecular weight of 306.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97468925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).