7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H20F2N4O — CID 136665451

IUPAC7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C17H20F2N4O/c1-22(2)17-20-15-6-8-23(7-5-13(15)16(24)21-17)10-11-3-4-12(18)9-14(11)19/h3-4,9H,5-8,10H2,1-2H3,(H,20,21,24)
InChIKeyMKAHLXCMLXHEKH-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.71
Rot. Bonds3

About 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665451) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665451
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C17H20F2N4O/c1-22(2)17-20-15-6-8-23(7-5-13(15)16(24)21-17)10-11-3-4-12(18)9-14(11)19/h3-4,9H,5-8,10H2,1-2H3,(H,20,21,24)
InChIKeyMKAHLXCMLXHEKH-UHFFFAOYSA-N
XLogP1.71
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]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-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665451) is 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)cc1F)CC2.
What is the InChIKey of 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is MKAHLXCMLXHEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-22(2)17-20-15-6-8-23(7-5-13(15)16(24)21-17)10-11-3-4-12(18)9-14(11)19/h3-4,9H,5-8,10H2,1-2H3,(H,20,21,24).
What are the key properties of 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 334.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-difluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).