(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

C24H21NO5 — CID 6978937

IUPAC(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3[C@H](C(=O)[C@@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)cc1
InChIInChI=1S/C24H21NO5/c1-28-15-9-6-14(7-10-15)22(26)21-20-18-12-29-24(30-18)23(27)19(20)17-11-8-13-4-2-3-5-16(13)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18-,19-,20+,21+,24-/m1/s1
InChIKeyANYSXNGUTHIOFQ-QFYUOOQESA-N
MW403.43 g/mol
LogP2.72
Rot. Bonds3

About (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

(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 (PubChem CID 6978937) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6978937
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3[C@H](C(=O)[C@@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)cc1
InChIInChI=1S/C24H21NO5/c1-28-15-9-6-14(7-10-15)22(26)21-20-18-12-29-24(30-18)23(27)19(20)17-11-8-13-4-2-3-5-16(13)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18-,19-,20+,21+,24-/m1/s1
InChIKeyANYSXNGUTHIOFQ-QFYUOOQESA-N
XLogP2.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(10R,11R,15R,16S)-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 124820725
(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
13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3743302
16-(4-chlorobenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3824072
(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
[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 100845746
[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 42387280
(10S,11S,15R,16S)-16-(4-methoxybenzoyl)-13-(4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 26916666

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H](C(=O)[C@@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)cc1.
What is the InChIKey of (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?
The InChIKey is ANYSXNGUTHIOFQ-QFYUOOQESA-N. The full InChI is InChI=1S/C24H21NO5/c1-28-15-9-6-14(7-10-15)22(26)21-20-18-12-29-24(30-18)23(27)19(20)17-11-8-13-4-2-3-5-16(13)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18-,19-,20+,21+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6978937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).