(1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

C25H23NO6 — CID 11870370

IUPAC(1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@H]3C=Cc4ccccc4N32)c(OC)c1
InChIInChI=1S/C25H23NO6/c1-29-14-8-9-15(18(11-14)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)17-10-7-13-5-3-4-6-16(13)26(17)22/h3-11,17,19-22,25H,12H2,1-2H3/t17-,19+,20-,21-,22-,25+/m1/s1
InChIKeySENZXLJEQCKYHY-YEWSQBEMSA-N
MW433.46 g/mol
LogP2.73
Rot. Bonds4

About (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

(1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 11870370) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name(1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID11870370
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@H]3C=Cc4ccccc4N32)c(OC)c1
InChIInChI=1S/C25H23NO6/c1-29-14-8-9-15(18(11-14)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)17-10-7-13-5-3-4-6-16(13)26(17)22/h3-11,17,19-22,25H,12H2,1-2H3/t17-,19+,20-,21-,22-,25+/m1/s1
InChIKeySENZXLJEQCKYHY-YEWSQBEMSA-N
XLogP2.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one with MolForge

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Related Compounds

(1S,2S,3S,13R,14S,16R)-3-(4-methoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 6978937
(1S,2R,3S,13R,14S,16S)-3-(3,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 98722665
(1R,2S,3S,13S,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 11921140
(1S,2S,3S,13R,14R,16S)-3-(3,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 129375213
(10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98537600
(10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124818436
N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 3795667
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
(10S,11R,15S,16R)-16-acetyl-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7394410
(2R,3S,13R,14S)-3-(2,4-dimethylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 23907880
(10R,11S,15S,16S)-13-(3,5-dichlorophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51452783
(10R,11S,15R,16R)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40902990

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (CID 11870370) is (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is COc1ccc(C(=O)[C@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@H]3C=Cc4ccccc4N32)c(OC)c1.
What is the InChIKey of (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is SENZXLJEQCKYHY-YEWSQBEMSA-N. The full InChI is InChI=1S/C25H23NO6/c1-29-14-8-9-15(18(11-14)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)17-10-7-13-5-3-4-6-16(13)26(17)22/h3-11,17,19-22,25H,12H2,1-2H3/t17-,19+,20-,21-,22-,25+/m1/s1.
What are the key properties of (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
(1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 433.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,13R,14S,16S)-3-(2,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 11870370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).