(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

C25H23NO6 — CID 98722665

IUPAC(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)cc1OC
InChIInChI=1S/C25H23NO6/c1-29-17-10-8-14(11-18(17)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)16-9-7-13-5-3-4-6-15(13)26(16)22/h3-11,16,19-22,25H,12H2,1-2H3/t16-,19-,20-,21-,22+,25+/m1/s1
InChIKeyNOZZTXUAPWQXFG-VXVQYKCKSA-N
MW433.46 g/mol
LogP2.73
Rot. Bonds4

About (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

(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 (PubChem CID 98722665) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98722665
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)cc1OC
InChIInChI=1S/C25H23NO6/c1-29-17-10-8-14(11-18(17)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)16-9-7-13-5-3-4-6-15(13)26(16)22/h3-11,16,19-22,25H,12H2,1-2H3/t16-,19-,20-,21-,22+,25+/m1/s1
InChIKeyNOZZTXUAPWQXFG-VXVQYKCKSA-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 (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 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
(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
(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
(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
(10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824611
(10R,11S,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124536305
(10S,11S,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100872316
(10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98456841
(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-naphthalen-2-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124822882
(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824518
[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 100857544

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)[C@@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)cc1OC.
What is the InChIKey of (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?
The InChIKey is NOZZTXUAPWQXFG-VXVQYKCKSA-N. The full InChI is InChI=1S/C25H23NO6/c1-29-17-10-8-14(11-18(17)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)16-9-7-13-5-3-4-6-15(13)26(16)22/h3-11,16,19-22,25H,12H2,1-2H3/t16-,19-,20-,21-,22+,25+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 98722665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).