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

C24H26N4O — CID 136665557

IUPAC7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCN(Cc1ccccc1)CC2
InChIInChI=1S/C24H26N4O/c29-23-21-11-13-27(16-18-6-2-1-3-7-18)14-12-22(21)25-24(26-23)28-15-10-19-8-4-5-9-20(19)17-28/h1-9H,10-17H2,(H,25,26,29)
InChIKeyPJYIIQSCCWEXTQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.93
Rot. Bonds3

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

7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665557) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665557
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCN(Cc1ccccc1)CC2
InChIInChI=1S/C24H26N4O/c29-23-21-11-13-27(16-18-6-2-1-3-7-18)14-12-22(21)25-24(26-23)28-15-10-19-8-4-5-9-20(19)17-28/h1-9H,10-17H2,(H,25,26,29)
InChIKeyPJYIIQSCCWEXTQ-UHFFFAOYSA-N
XLogP2.93
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 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) is 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCN(Cc1ccccc1)CC2.
What is the InChIKey of 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is PJYIIQSCCWEXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c29-23-21-11-13-27(16-18-6-2-1-3-7-18)14-12-22(21)25-24(26-23)28-15-10-19-8-4-5-9-20(19)17-28/h1-9H,10-17H2,(H,25,26,29).
What are the key properties of 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 386.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).