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

C28H25ClN2O4 — CID 98186578

IUPAC(1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2cc(OCCN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12
InChIInChI=1S/C28H25ClN2O4/c29-21-6-4-19(5-7-21)24-17-35-26-13-22(8-9-23(26)28(24)33)34-11-10-30-14-18-12-20(16-30)25-2-1-3-27(32)31(25)15-18/h1-9,13,17-18,20H,10-12,14-16H2/t18-,20-/m1/s1
InChIKeyAWYIGLQVLDWNAP-UYAOXDASSA-N
MW488.97 g/mol
LogP4.77
Rot. Bonds5

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

(1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98186578) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98186578
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name(1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2cc(OCCN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12
InChIInChI=1S/C28H25ClN2O4/c29-21-6-4-19(5-7-21)24-17-35-26-13-22(8-9-23(26)28(24)33)34-11-10-30-14-18-12-20(16-30)25-2-1-3-27(32)31(25)15-18/h1-9,13,17-18,20H,10-12,14-16H2/t18-,20-/m1/s1
InChIKeyAWYIGLQVLDWNAP-UYAOXDASSA-N
XLogP4.77
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(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
11-[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915727
11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 71779804
(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
3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride
CID 168920338
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 45211017
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593134
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98186578) is (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(Cl)cc2)coc2cc(OCCN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12.
What is the InChIKey of (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AWYIGLQVLDWNAP-UYAOXDASSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c29-21-6-4-19(5-7-21)24-17-35-26-13-22(8-9-23(26)28(24)33)34-11-10-30-14-18-12-20(16-30)25-2-1-3-27(32)31(25)15-18/h1-9,13,17-18,20H,10-12,14-16H2/t18-,20-/m1/s1.
What are the key properties of (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 488.97 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98186578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).