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

C18H28N4O2 — CID 136665896

IUPAC7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCC1CCCC1)CC2
InChIInChI=1S/C18H28N4O2/c1-21(2)18-19-15-10-12-22(11-9-14(15)17(24)20-18)16(23)8-7-13-5-3-4-6-13/h13H,3-12H2,1-2H3,(H,19,20,24)
InChIKeyWNQNXQQDGKFFRC-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.73
Rot. Bonds4

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

7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665896) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665896
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCC1CCCC1)CC2
InChIInChI=1S/C18H28N4O2/c1-21(2)18-19-15-10-12-22(11-9-14(15)17(24)20-18)16(23)8-7-13-5-3-4-6-13/h13H,3-12H2,1-2H3,(H,19,20,24)
InChIKeyWNQNXQQDGKFFRC-UHFFFAOYSA-N
XLogP1.73
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665896) is 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCC1CCCC1)CC2.
What is the InChIKey of 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is WNQNXQQDGKFFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-21(2)18-19-15-10-12-22(11-9-14(15)17(24)20-18)16(23)8-7-13-5-3-4-6-13/h13H,3-12H2,1-2H3,(H,19,20,24).
What are the key properties of 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 332.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyclopentylpropanoyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).