1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one

C27H24N2O6 — CID 118627116

IUPAC1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
SMILESCOc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)c2[nH][nH]c(=O)c2C3c2ccccc2)cc1
InChIInChI=1S/C27H24N2O6/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(28-29-25(21)30)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,22,31H,1-3H3,(H2,28,29,30)
InChIKeyCBZLCZCKWANMFW-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.40
Rot. Bonds5

About 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one

1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one (PubChem CID 118627116) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one.

Molecular Properties

Compound Name1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
PubChem CID118627116
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
SMILESCOc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)c2[nH][nH]c(=O)c2C3c2ccccc2)cc1
InChIInChI=1S/C27H24N2O6/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(28-29-25(21)30)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,22,31H,1-3H3,(H2,28,29,30)
InChIKeyCBZLCZCKWANMFW-UHFFFAOYSA-N
XLogP3.40
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,9R,10S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,14-tetraen-12-one
CID 139221153
1,1-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-2-carbohydrazide
CID 118626947
1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide
CID 118627086
(1S,9R,10R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 118627115
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide
CID 129114471
(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 129137015
(9S,10R)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 134377520
anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane
CID 144988596
(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 144988597
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146482960
(2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9-oxa-14,15,19-triazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,16,18-hexaen-13-one
CID 146520775
(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide
CID 163447478

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
The IUPAC name of 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one (CID 118627116) is 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one.
What is the SMILES notation for 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
The canonical SMILES for 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one is COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)c2[nH][nH]c(=O)c2C3c2ccccc2)cc1.
What is the InChIKey of 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
The InChIKey is CBZLCZCKWANMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(28-29-25(21)30)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,22,31H,1-3H3,(H2,28,29,30).
What are the key properties of 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one has a molecular weight of 472.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one is sourced from PubChem (CID 118627116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).