2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H22N4O — CID 136665790

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2CC1
InChIInChI=1S/C18H22N4O/c1-21-9-7-15-16(8-10-21)19-18(20-17(15)23)22-11-6-13-4-2-3-5-14(13)12-22/h2-5H,6-12H2,1H3,(H,19,20,23)
InChIKeyUIWDSVJWRJMRIZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.36
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665790) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665790
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2CC1
InChIInChI=1S/C18H22N4O/c1-21-9-7-15-16(8-10-21)19-18(20-17(15)23)22-11-6-13-4-2-3-5-14(13)12-22/h2-5H,6-12H2,1H3,(H,19,20,23)
InChIKeyUIWDSVJWRJMRIZ-UHFFFAOYSA-N
XLogP1.36
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665790) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is UIWDSVJWRJMRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-21-9-7-15-16(8-10-21)19-18(20-17(15)23)22-11-6-13-4-2-3-5-14(13)12-22/h2-5H,6-12H2,1H3,(H,19,20,23).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 310.40 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).