(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

About (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

(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 (PubChem CID 98126185) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	98126185
Molecular Formula	C28H26N2O5
Molecular Weight	470.53 g/mol
Exact Mass	470.18
IUPAC Name	(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
SMILES	COc1ccc(-c2coc3c(CN4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)c(O)ccc3c2=O)cc1
InChI	InChI=1S/C28H26N2O5/c1-34-20-7-5-18(6-8-20)23-16-35-28-21(27(23)33)9-10-25(31)22(28)15-29-12-17-11-19(14-29)24-3-2-4-26(32)30(24)13-17/h2-10,16-17,19,31H,11-15H2,1H3/t17-,19-/m1/s1
InChIKey	WKQHKMRCOFAVLC-IEBWSBKVSA-N
XLogP	3.96
TPSA	84.91 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(-c2coc3c(CN4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)c(O)ccc3c2=O)cc1.

What is the InChIKey of (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?

The InChIKey is WKQHKMRCOFAVLC-IEBWSBKVSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-34-20-7-5-18(6-8-20)23-16-35-28-21(27(23)33)9-10-25(31)22(28)15-29-12-17-11-19(14-29)24-3-2-4-26(32)30(24)13-17/h2-10,16-17,19,31H,11-15H2,1H3/t17-,19-/m1/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 98126185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).