3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one

C20H19N3O3 — CID 45240228

IUPAC3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2c(c1)CN(C(=O)c1cnc3ccccn3c1=O)CC(C)O2
InChIInChI=1S/C20H19N3O3/c1-13-6-7-17-15(9-13)12-22(11-14(2)26-17)19(24)16-10-21-18-5-3-4-8-23(18)20(16)25/h3-10,14H,11-12H2,1-2H3
InChIKeyMXECIIREEUOVOZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.43
Rot. Bonds1

About 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one

3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 45240228) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID45240228
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2c(c1)CN(C(=O)c1cnc3ccccn3c1=O)CC(C)O2
InChIInChI=1S/C20H19N3O3/c1-13-6-7-17-15(9-13)12-22(11-14(2)26-17)19(24)16-10-21-18-5-3-4-8-23(18)20(16)25/h3-10,14H,11-12H2,1-2H3
InChIKeyMXECIIREEUOVOZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one (CID 45240228) is 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2c(c1)CN(C(=O)c1cnc3ccccn3c1=O)CC(C)O2.
What is the InChIKey of 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MXECIIREEUOVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-6-7-17-15(9-13)12-22(11-14(2)26-17)19(24)16-10-21-18-5-3-4-8-23(18)20(16)25/h3-10,14H,11-12H2,1-2H3.
What are the key properties of 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 349.39 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 45240228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).