(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

C19H22N4O2 — CID 135930165

IUPAC(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCCN(CC)c1ccc([C@@H]2C3=C(COC3=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C19H22N4O2/c1-4-23(5-2)13-8-6-12(7-9-13)16-15-11(3)21-22-18(15)20-14-10-25-19(24)17(14)16/h6-9,16H,4-5,10H2,1-3H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyQYNQHXBFSOGKAD-INIZCTEOSA-N
MW338.41 g/mol
LogP2.93
Rot. Bonds4

About (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (PubChem CID 135930165) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.

Molecular Properties

Compound Name(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
PubChem CID135930165
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCCN(CC)c1ccc([C@@H]2C3=C(COC3=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C19H22N4O2/c1-4-23(5-2)13-8-6-12(7-9-13)16-15-11(3)21-22-18(15)20-14-10-25-19(24)17(14)16/h6-9,16H,4-5,10H2,1-3H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyQYNQHXBFSOGKAD-INIZCTEOSA-N
XLogP2.93
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one with MolForge

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Related Compounds

(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
(8S)-6-methyl-8-(4-propan-2-ylphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930079
4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]benzoic acid
CID 135930082
6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135646772
(8R)-8-(2-hydroxyphenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930087
6-methyl-8-(3-methylquinoxalin-2-yl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135646769
(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930186
(8R)-8-(3-bromo-4-ethoxy-5-methoxyphenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930180
3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-5-one
CID 136932277
17-[4-(diethylamino)phenyl]-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 135393838

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The IUPAC name of (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (CID 135930165) is (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.
What is the SMILES notation for (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The canonical SMILES for (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is CCN(CC)c1ccc([C@@H]2C3=C(COC3=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The InChIKey is QYNQHXBFSOGKAD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-23(5-2)13-8-6-12(7-9-13)16-15-11(3)21-22-18(15)20-14-10-25-19(24)17(14)16/h6-9,16H,4-5,10H2,1-3H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one has a molecular weight of 338.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is sourced from PubChem (CID 135930165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).