(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C23H22N4O3 — CID 92727458

IUPAC(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCCOc1ccccc1[C@H]1Nc2ccccc2-n2cc3c(=O)n(C)c(=O)n(C)c3c21
InChIInChI=1S/C23H22N4O3/c1-4-30-18-12-8-5-9-14(18)19-21-20-15(22(28)26(3)23(29)25(20)2)13-27(21)17-11-7-6-10-16(17)24-19/h5-13,19,24H,4H2,1-3H3/t19-/m1/s1
InChIKeyKWPWGCPHBIRFRH-LJQANCHMSA-N
MW402.45 g/mol
LogP2.94
Rot. Bonds3

About (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92727458) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID92727458
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCCOc1ccccc1[C@H]1Nc2ccccc2-n2cc3c(=O)n(C)c(=O)n(C)c3c21
InChIInChI=1S/C23H22N4O3/c1-4-30-18-12-8-5-9-14(18)19-21-20-15(22(28)26(3)23(29)25(20)2)13-27(21)17-11-7-6-10-16(17)24-19/h5-13,19,24H,4H2,1-3H3/t19-/m1/s1
InChIKeyKWPWGCPHBIRFRH-LJQANCHMSA-N
XLogP2.94
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265710
(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727441
12,14-dimethyl-9-(2,4,5-trimethoxyphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614104
(9R)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727425
12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265681
(9R)-9-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721109
(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500761
6-(2-ethoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063686
(9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703343
9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265606
(2R)-2-(2-ethoxyphenyl)azetidine
CID 131015812
9-(4-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614022

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92727458) is (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is CCOc1ccccc1[C@H]1Nc2ccccc2-n2cc3c(=O)n(C)c(=O)n(C)c3c21.
What is the InChIKey of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is KWPWGCPHBIRFRH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-4-30-18-12-8-5-9-14(18)19-21-20-15(22(28)26(3)23(29)25(20)2)13-27(21)17-11-7-6-10-16(17)24-19/h5-13,19,24H,4H2,1-3H3/t19-/m1/s1.
What are the key properties of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 402.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92727458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).