(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H26N2O5 — CID 131664843

IUPAC(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cccc(-c2cc3ccc(O)c(CN4CC5C[C@H](C4)Cn4c5cccc4=O)c3oc2=O)c1
InChIInChI=1S/C28H26N2O5/c1-34-21-5-2-4-18(11-21)22-12-19-8-9-25(31)23(27(19)35-28(22)33)16-29-13-17-10-20(15-29)24-6-3-7-26(32)30(24)14-17/h2-9,11-12,17,20,31H,10,13-16H2,1H3/t17-,20?/m1/s1
InChIKeyYHKCDUGPWBMDFQ-DIAVIDTQSA-N
MW470.53 g/mol
LogP3.96
Rot. Bonds4

About (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131664843) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID131664843
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cccc(-c2cc3ccc(O)c(CN4CC5C[C@H](C4)Cn4c5cccc4=O)c3oc2=O)c1
InChIInChI=1S/C28H26N2O5/c1-34-21-5-2-4-18(11-21)22-12-19-8-9-25(31)23(27(19)35-28(22)33)16-29-13-17-10-20(15-29)24-6-3-7-26(32)30(24)14-17/h2-9,11-12,17,20,31H,10,13-16H2,1H3/t17-,20?/m1/s1
InChIKeyYHKCDUGPWBMDFQ-DIAVIDTQSA-N
XLogP3.96
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42234373
(1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136887044
(1R,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98126185
(1R,9S)-11-[[7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 167993410
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
(1S,9R)-11-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429190
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135637983
(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353885
(9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44657793
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42648621

Frequently Asked Questions

What is the IUPAC name of (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131664843) is (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cccc(-c2cc3ccc(O)c(CN4CC5C[C@H](C4)Cn4c5cccc4=O)c3oc2=O)c1.
What is the InChIKey of (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YHKCDUGPWBMDFQ-DIAVIDTQSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-34-21-5-2-4-18(11-21)22-12-19-8-9-25(31)23(27(19)35-28(22)33)16-29-13-17-10-20(15-29)24-6-3-7-26(32)30(24)14-17/h2-9,11-12,17,20,31H,10,13-16H2,1H3/t17-,20?/m1/s1.
What are the key properties of (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 470.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131664843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).