7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C16H17N7O — CID 50975620

IUPAC7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(-c3cccnc3-n3cncn3)[nH]c2C1
InChIInChI=1S/C16H17N7O/c1-16(2)6-11-12(15(24)19-7-16)22-13(21-11)10-4-3-5-18-14(10)23-9-17-8-20-23/h3-5,8-9H,6-7H2,1-2H3,(H,19,24)(H,21,22)
InChIKeyIWOCZMFWBWGCFX-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.36
Rot. Bonds2

About 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50975620) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50975620
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2nc(-c3cccnc3-n3cncn3)[nH]c2C1
InChIInChI=1S/C16H17N7O/c1-16(2)6-11-12(15(24)19-7-16)22-13(21-11)10-4-3-5-18-14(10)23-9-17-8-20-23/h3-5,8-9H,6-7H2,1-2H3,(H,19,24)(H,21,22)
InChIKeyIWOCZMFWBWGCFX-UHFFFAOYSA-N
XLogP1.36
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50975620) is 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CC1(C)CNC(=O)c2nc(-c3cccnc3-n3cncn3)[nH]c2C1.
What is the InChIKey of 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is IWOCZMFWBWGCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-16(2)6-11-12(15(24)19-7-16)22-13(21-11)10-4-3-5-18-14(10)23-9-17-8-20-23/h3-5,8-9H,6-7H2,1-2H3,(H,19,24)(H,21,22).
What are the key properties of 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 323.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50975620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).