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

C22H30N4O — CID 136665477

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)CCN1CCc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2CC1
InChIInChI=1S/C22H30N4O/c1-16(2)7-11-25-12-9-19-20(10-13-25)23-22(24-21(19)27)26-14-8-17-5-3-4-6-18(17)15-26/h3-6,16H,7-15H2,1-2H3,(H,23,24,27)
InChIKeyLDUOXONUNBFGLX-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.78
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665477) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-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-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665477
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)CCN1CCc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2CC1
InChIInChI=1S/C22H30N4O/c1-16(2)7-11-25-12-9-19-20(10-13-25)23-22(24-21(19)27)26-14-8-17-5-3-4-6-18(17)15-26/h3-6,16H,7-15H2,1-2H3,(H,23,24,27)
InChIKeyLDUOXONUNBFGLX-UHFFFAOYSA-N
XLogP2.78
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-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

Related Compounds

7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135465153
7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880722
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-[(3R)-3-phenylbutyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798337
2-(4-methylpiperazin-1-yl)-7-[(2-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665845
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016098
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988385
7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665523

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-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-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665477) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)CCN1CCc2nc(N3CCc4ccccc4C3)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is LDUOXONUNBFGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16(2)7-11-25-12-9-19-20(10-13-25)23-22(24-21(19)27)26-14-8-17-5-3-4-6-18(17)15-26/h3-6,16H,7-15H2,1-2H3,(H,23,24,27).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 366.51 g/mol, XLogP of 2.78, 4 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-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).