(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one

C22H21N3O2 — CID 67260801

IUPAC(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
SMILESCO[C@@]1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2CC1
InChIInChI=1S/C22H21N3O2/c1-22(27-2)11-10-20-24-19-15-16(6-8-17-5-3-4-13-23-17)7-9-18(19)21(26)25(20)14-12-22/h3-5,7,9,13,15H,10-12,14H2,1-2H3/t22-/m0/s1
InChIKeyDOLSQBXUMQTGCP-QFIPXVFZSA-N
MW359.43 g/mol
LogP2.93
Rot. Bonds1

About (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one

(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one (PubChem CID 67260801) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
PubChem CID67260801
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
SMILESCO[C@@]1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2CC1
InChIInChI=1S/C22H21N3O2/c1-22(27-2)11-10-20-24-19-15-16(6-8-17-5-3-4-13-23-17)7-9-18(19)21(26)25(20)14-12-22/h3-5,7,9,13,15H,10-12,14H2,1-2H3/t22-/m0/s1
InChIKeyDOLSQBXUMQTGCP-QFIPXVFZSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
The IUPAC name of (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one (CID 67260801) is (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
The canonical SMILES for (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one is CO[C@@]1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2CC1.
What is the InChIKey of (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
The InChIKey is DOLSQBXUMQTGCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-22(27-2)11-10-20-24-19-15-16(6-8-17-5-3-4-13-23-17)7-9-18(19)21(26)25(20)14-12-22/h3-5,7,9,13,15H,10-12,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one?
(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one has a molecular weight of 359.43 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 67260801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).