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

C20H23N5O — CID 97466869

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1cc(CN2CCc3ccc(=O)n(Cc4ccncc4)c3CC2)cn1
InChIInChI=1S/C20H23N5O/c1-23-13-17(12-22-23)14-24-10-6-18-2-3-20(26)25(19(18)7-11-24)15-16-4-8-21-9-5-16/h2-5,8-9,12-13H,6-7,10-11,14-15H2,1H3
InChIKeyZOFYYBUPYXVOLA-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.63
Rot. Bonds4

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

7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97466869) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97466869
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1cc(CN2CCc3ccc(=O)n(Cc4ccncc4)c3CC2)cn1
InChIInChI=1S/C20H23N5O/c1-23-13-17(12-22-23)14-24-10-6-18-2-3-20(26)25(19(18)7-11-24)15-16-4-8-21-9-5-16/h2-5,8-9,12-13H,6-7,10-11,14-15H2,1H3
InChIKeyZOFYYBUPYXVOLA-UHFFFAOYSA-N
XLogP1.63
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97466869) is 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is Cn1cc(CN2CCc3ccc(=O)n(Cc4ccncc4)c3CC2)cn1.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is ZOFYYBUPYXVOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-23-13-17(12-22-23)14-24-10-6-18-2-3-20(26)25(19(18)7-11-24)15-16-4-8-21-9-5-16/h2-5,8-9,12-13H,6-7,10-11,14-15H2,1H3.
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 349.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97466869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).