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

C22H19N3O3 — CID 135646772

IUPAC6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCc1[nH]nc2c1C(c1ccc(OCc3ccccc3)cc1)C1=C(COC1=O)N2
InChIInChI=1S/C22H19N3O3/c1-13-18-19(20-17(12-28-22(20)26)23-21(18)25-24-13)15-7-9-16(10-8-15)27-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H2,23,24,25)
InChIKeyJSHLRVYEQQXUMN-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.67
Rot. Bonds4

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

6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (PubChem CID 135646772) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.

Molecular Properties

Compound Name6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
PubChem CID135646772
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCc1[nH]nc2c1C(c1ccc(OCc3ccccc3)cc1)C1=C(COC1=O)N2
InChIInChI=1S/C22H19N3O3/c1-13-18-19(20-17(12-28-22(20)26)23-21(18)25-24-13)15-7-9-16(10-8-15)27-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H2,23,24,25)
InChIKeyJSHLRVYEQQXUMN-UHFFFAOYSA-N
XLogP3.67
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
(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
(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
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
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
10-amino-12-methylsulfanyl-8-(3-phenylmethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-6-one
CID 25249066
(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
2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914101

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The IUPAC name of 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) is 6-methyl-8-(4-phenylmethoxyphenyl)-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 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The canonical SMILES for 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is Cc1[nH]nc2c1C(c1ccc(OCc3ccccc3)cc1)C1=C(COC1=O)N2.
What is the InChIKey of 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The InChIKey is JSHLRVYEQQXUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-13-18-19(20-17(12-28-22(20)26)23-21(18)25-24-13)15-7-9-16(10-8-15)27-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one has a molecular weight of 373.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is sourced from PubChem (CID 135646772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).