3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C20H22N2O — CID 169119662

IUPAC3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESCOc1ccc2c(c1)N=C1CCCCCN1C2c1ccccc1
InChIInChI=1S/C20H22N2O/c1-23-16-11-12-17-18(14-16)21-19-10-6-3-7-13-22(19)20(17)15-8-4-2-5-9-15/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13H2,1H3
InChIKeyRLCMLCKPDDGCOS-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.70
Rot. Bonds2

About 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 169119662) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID169119662
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESCOc1ccc2c(c1)N=C1CCCCCN1C2c1ccccc1
InChIInChI=1S/C20H22N2O/c1-23-16-11-12-17-18(14-16)21-19-10-6-3-7-13-22(19)20(17)15-8-4-2-5-9-15/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13H2,1H3
InChIKeyRLCMLCKPDDGCOS-UHFFFAOYSA-N
XLogP4.70
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 169119662) is 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is COc1ccc2c(c1)N=C1CCCCCN1C2c1ccccc1.
What is the InChIKey of 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is RLCMLCKPDDGCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-23-16-11-12-17-18(14-16)21-19-10-6-3-7-13-22(19)20(17)15-8-4-2-5-9-15/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13H2,1H3.
What are the key properties of 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 306.41 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-12-phenyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 169119662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).