(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

C25H23NO6 — CID 129375213

IUPAC(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@H]4OC[C@H]3O4)[C@@H]3c4ccccc4C=CN23)cc1OC
InChIInChI=1S/C25H23NO6/c1-29-16-8-7-14(11-17(16)30-2)23(27)22-19-18-12-31-25(32-18)24(28)20(19)21-15-6-4-3-5-13(15)9-10-26(21)22/h3-11,18-22,25H,12H2,1-2H3/t18-,19+,20-,21+,22+,25+/m1/s1
InChIKeyIPPSBXJDMFQYLG-VZDWFCQISA-N
MW433.46 g/mol
LogP2.85
Rot. Bonds4

About (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

(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 (PubChem CID 129375213) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129375213
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@H]4OC[C@H]3O4)[C@@H]3c4ccccc4C=CN23)cc1OC
InChIInChI=1S/C25H23NO6/c1-29-16-8-7-14(11-17(16)30-2)23(27)22-19-18-12-31-25(32-18)24(28)20(19)21-15-6-4-3-5-13(15)9-10-26(21)22/h3-11,18-22,25H,12H2,1-2H3/t18-,19+,20-,21+,22+,25+/m1/s1
InChIKeyIPPSBXJDMFQYLG-VZDWFCQISA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(1S,2R,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 98722449
(1S,2R,3R,13R,14R,16R)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11908377
3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 3156274
(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
(1R,2R,3R,13S,14S,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11870359
(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11873823
(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,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98195472
14-(1,3-benzodioxol-5-yl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3324810
(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681
(1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6358156
(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98457255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@H]4OC[C@H]3O4)[C@@H]3c4ccccc4C=CN23)cc1OC.
What is the InChIKey of (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?
The InChIKey is IPPSBXJDMFQYLG-VZDWFCQISA-N. The full InChI is InChI=1S/C25H23NO6/c1-29-16-8-7-14(11-17(16)30-2)23(27)22-19-18-12-31-25(32-18)24(28)20(19)21-15-6-4-3-5-13(15)9-10-26(21)22/h3-11,18-22,25H,12H2,1-2H3/t18-,19+,20-,21+,22+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129375213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).