(1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H27ClN2O5 — CID 154732492

About (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 154732492) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 154732492
• Molecular Formula: C29H27ClN2O5
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2ccc(Cl)cc2)coc2cc(OCC(O)CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12
• InChI: InChI=1S/C29H27ClN2O5/c30-21-6-4-19(5-7-21)25-17-37-27-11-23(8-9-24(27)29(25)35)36-16-22(33)15-31-12-18-10-20(14-31)26-2-1-3-28(34)32(26)13-18/h1-9,11,17-18,20,22,33H,10,12-16H2/t18-,20+,22?/m1/s1
• InChIKey: ZHKZEOFBMIKIJX-XAFCGNCNSA-N
• XLogP: 4.13
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 154732492) is (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(Cl)cc2)coc2cc(OCC(O)CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12.

What is the InChIKey of (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZHKZEOFBMIKIJX-XAFCGNCNSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c30-21-6-4-19(5-7-21)25-17-37-27-11-23(8-9-24(27)29(25)35)36-16-22(33)15-31-12-18-10-20(14-31)26-2-1-3-28(34)32(26)13-18/h1-9,11,17-18,20,22,33H,10,12-16H2/t18-,20+,22?/m1/s1.

What are the key properties of (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 519.00 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[3-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 154732492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).