(1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99980279) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	99980279
Molecular Formula	C31H30N2O6
Molecular Weight	526.59 g/mol
Exact Mass	526.21
IUPAC Name	(1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H](C)C(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ccc23)cc1
InChI	InChI=1S/C31H30N2O6/c1-18-27(12-11-24-25(14-29(35)39-30(18)24)21-7-9-23(37-3)10-8-21)38-19(2)31(36)32-15-20-13-22(17-32)26-5-4-6-28(34)33(26)16-20/h4-12,14,19-20,22H,13,15-17H2,1-3H3/t19-,20+,22-/m1/s1
InChIKey	ZDYHKOFGYRLNSW-RZUBCFFCSA-N
XLogP	4.35
TPSA	90.98 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'cumarine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99980279) is (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H](C)C(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ccc23)cc1.

What is the InChIKey of (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZDYHKOFGYRLNSW-RZUBCFFCSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-18-27(12-11-24-25(14-29(35)39-30(18)24)21-7-9-23(37-3)10-8-21)38-19(2)31(36)32-15-20-13-22(17-32)26-5-4-6-28(34)33(26)16-20/h4-12,14,19-20,22H,13,15-17H2,1-3H3/t19-,20+,22-/m1/s1.

What are the key properties of (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 526.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99980279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).