12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione

C26H17NO3 — CID 21177329

IUPAC12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
SMILESCOc1ccc(C2C3=C(NC4=C2C(=O)c2ccccc24)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H17NO3/c1-30-15-12-10-14(11-13-15)20-21-23(16-6-2-4-8-18(16)25(21)28)27-24-17-7-3-5-9-19(17)26(29)22(20)24/h2-13,20,27H,1H3
InChIKeyLGVUEKPGQSVTOL-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.60
Rot. Bonds2

About 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione

12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione (PubChem CID 21177329) has the molecular formula C26H17NO3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
PubChem CID21177329
Molecular FormulaC26H17NO3
Molecular Weight391.43 g/mol
Exact Mass391.12
IUPAC Name12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
SMILESCOc1ccc(C2C3=C(NC4=C2C(=O)c2ccccc24)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H17NO3/c1-30-15-12-10-14(11-13-15)20-21-23(16-6-2-4-8-18(16)25(21)28)27-24-17-7-3-5-9-19(17)26(29)22(20)24/h2-13,20,27H,1H3
InChIKeyLGVUEKPGQSVTOL-UHFFFAOYSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione with MolForge

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Related Compounds

methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
(7R,10R)-7-(4-methoxyphenyl)-10-(4-methylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 51463498
(2R)-7-(2-methoxyethyl)-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891420
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-tetracene-1,6,11-trione
CID 158502802
4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540053
(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
CID 39840503
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3696926
methyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082337
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3786112
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
methyl (4S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082416

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione?
The IUPAC name of 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione (CID 21177329) is 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione.
What is the SMILES notation for 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione?
The canonical SMILES for 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione is COc1ccc(C2C3=C(NC4=C2C(=O)c2ccccc24)c2ccccc2C3=O)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione?
The InChIKey is LGVUEKPGQSVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO3/c1-30-15-12-10-14(11-13-15)20-21-23(16-6-2-4-8-18(16)25(21)28)27-24-17-7-3-5-9-19(17)26(29)22(20)24/h2-13,20,27H,1H3.
What are the key properties of 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione?
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione has a molecular weight of 391.43 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione is sourced from PubChem (CID 21177329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).