1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C17H27N3O2 — CID 134073501

IUPAC1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCN(C)CCn1c2c(ccc1=O)CCN(C1CCOC1)CC2
InChIInChI=1S/C17H27N3O2/c1-18(2)10-11-20-16-6-9-19(15-7-12-22-13-15)8-5-14(16)3-4-17(20)21/h3-4,15H,5-13H2,1-2H3
InChIKeyBAIQRLXYRZNIEU-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.60
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 134073501) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID134073501
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCN(C)CCn1c2c(ccc1=O)CCN(C1CCOC1)CC2
InChIInChI=1S/C17H27N3O2/c1-18(2)10-11-20-16-6-9-19(15-7-12-22-13-15)8-5-14(16)3-4-17(20)21/h3-4,15H,5-13H2,1-2H3
InChIKeyBAIQRLXYRZNIEU-UHFFFAOYSA-N
XLogP0.60
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 134073501) is 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is CN(C)CCn1c2c(ccc1=O)CCN(C1CCOC1)CC2.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is BAIQRLXYRZNIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-18(2)10-11-20-16-6-9-19(15-7-12-22-13-15)8-5-14(16)3-4-17(20)21/h3-4,15H,5-13H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 305.42 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 134073501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).