1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C18H27N5O — CID 97466790

IUPAC1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCN(C)CCn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2
InChIInChI=1S/C18H27N5O/c1-20(2)10-11-23-17-7-9-22(14-15-12-19-21(3)13-15)8-6-16(17)4-5-18(23)24/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyKTCFEYLOLUAYTR-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.74
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97466790) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97466790
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCN(C)CCn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2
InChIInChI=1S/C18H27N5O/c1-20(2)10-11-23-17-7-9-22(14-15-12-19-21(3)13-15)8-6-16(17)4-5-18(23)24/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyKTCFEYLOLUAYTR-UHFFFAOYSA-N
XLogP0.74
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97466790) is 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is CN(C)CCn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is KTCFEYLOLUAYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-20(2)10-11-23-17-7-9-22(14-15-12-19-21(3)13-15)8-6-16(17)4-5-18(23)24/h4-5,12-13H,6-11,14H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 329.45 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97466790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).