2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C19H20N4O — CID 50953952

IUPAC2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(c1ccnc3ccccc13)CC2
InChIInChI=1S/C19H20N4O/c1-13-21-17-9-12-23(11-8-15(17)19(24)22(13)2)18-7-10-20-16-6-4-3-5-14(16)18/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyGZFNPBYFCYHBBV-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.24
Rot. Bonds1

About 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50953952) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50953952
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(c1ccnc3ccccc13)CC2
InChIInChI=1S/C19H20N4O/c1-13-21-17-9-12-23(11-8-15(17)19(24)22(13)2)18-7-10-20-16-6-4-3-5-14(16)18/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyGZFNPBYFCYHBBV-UHFFFAOYSA-N
XLogP2.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50953952) is 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(c1ccnc3ccccc13)CC2.
What is the InChIKey of 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is GZFNPBYFCYHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-13-21-17-9-12-23(11-8-15(17)19(24)22(13)2)18-7-10-20-16-6-4-3-5-14(16)18/h3-7,10H,8-9,11-12H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 320.40 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-quinolin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50953952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).