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

C17H21FN4O — CID 136665450

IUPAC2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C17H21FN4O/c1-21(2)17-19-15-8-10-22(9-7-13(15)16(23)20-17)11-12-5-3-4-6-14(12)18/h3-6H,7-11H2,1-2H3,(H,19,20,23)
InChIKeyPADXTWGSLHFSSC-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.58
Rot. Bonds3

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

2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665450) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665450
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C17H21FN4O/c1-21(2)17-19-15-8-10-22(9-7-13(15)16(23)20-17)11-12-5-3-4-6-14(12)18/h3-6H,7-11H2,1-2H3,(H,19,20,23)
InChIKeyPADXTWGSLHFSSC-UHFFFAOYSA-N
XLogP1.58
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665450) is 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)CC2.
What is the InChIKey of 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is PADXTWGSLHFSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-21(2)17-19-15-8-10-22(9-7-13(15)16(23)20-17)11-12-5-3-4-6-14(12)18/h3-6H,7-11H2,1-2H3,(H,19,20,23).
What are the key properties of 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 316.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).