(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163087820) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	163087820
Molecular Formula	C31H30N2O5
Molecular Weight	510.59 g/mol
Exact Mass	510.22
IUPAC Name	(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12
InChI	InChI=1S/C31H30N2O5/c1-19-24-11-12-27(20(2)30(24)38-31(36)25(19)14-21-7-4-3-5-8-21)37-18-29(35)32-15-22-13-23(17-32)26-9-6-10-28(34)33(26)16-22/h3-12,22-23H,13-18H2,1-2H3/t22-,23-/m0/s1
InChIKey	CEERRAFFRSSLLA-GOTSBHOMSA-N
XLogP	4.19
TPSA	81.75 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163087820) is (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12.

What is the InChIKey of (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is CEERRAFFRSSLLA-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19-24-11-12-27(20(2)30(24)38-31(36)25(19)14-21-7-4-3-5-8-21)37-18-29(35)32-15-22-13-23(17-32)26-9-6-10-28(34)33(26)16-22/h3-12,22-23H,13-18H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 510.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163087820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).