(1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H26N2O5 — CID 162869932

IUPAC(1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C28H26N2O5/c1-16-24(11-10-21-20-6-3-4-7-22(20)28(33)35-26(16)21)34-17(2)27(32)29-13-18-12-19(15-29)23-8-5-9-25(31)30(23)14-18/h3-11,17-19H,12-15H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyGXTFVQZVTBUXLF-FHWLQOOXSA-N
MW470.53 g/mol
LogP3.83
Rot. Bonds3

About (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162869932) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162869932
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C28H26N2O5/c1-16-24(11-10-21-20-6-3-4-7-22(20)28(33)35-26(16)21)34-17(2)27(32)29-13-18-12-19(15-29)23-8-5-9-25(31)30(23)14-18/h3-11,17-19H,12-15H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyGXTFVQZVTBUXLF-FHWLQOOXSA-N
XLogP3.83
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1R,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99642454
11-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256787
(1S,9R)-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 93472997
(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
(1S,9R)-11-[(2S)-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 93472996
(1S,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162949339
(1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99980237
(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
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
11-[2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593176
11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256667
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162869932) is (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GXTFVQZVTBUXLF-FHWLQOOXSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-16-24(11-10-21-20-6-3-4-7-22(20)28(33)35-26(16)21)34-17(2)27(32)29-13-18-12-19(15-29)23-8-5-9-25(31)30(23)14-18/h3-11,17-19H,12-15H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-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 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2S)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162869932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).