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

C24H21NO4 — CID 11972610

IUPAC(1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@@H]3C=Cc4ccccc4N23)cc1
InChIInChI=1S/C24H21NO4/c1-13-6-8-15(9-7-13)22(26)21-20-18-12-28-24(29-18)23(27)19(20)17-11-10-14-4-2-3-5-16(14)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18+,19-,20-,21-,24+/m0/s1
InChIKeyWATWLKMHBUEMTE-UEYTUVLBSA-N
MW387.44 g/mol
LogP3.02
Rot. Bonds2

About (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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,13S,14R,16R)-3-(4-methylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 11972610) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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,13S,14R,16R)-3-(4-methylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID11972610
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@@H]3C=Cc4ccccc4N23)cc1
InChIInChI=1S/C24H21NO4/c1-13-6-8-15(9-7-13)22(26)21-20-18-12-28-24(29-18)23(27)19(20)17-11-10-14-4-2-3-5-16(14)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18+,19-,20-,21-,24+/m0/s1
InChIKeyWATWLKMHBUEMTE-UEYTUVLBSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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,13S,14R,16R)-3-(4-methylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (CID 11972610) is (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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,13S,14R,16R)-3-(4-methylbenzoyl)-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,13S,14R,16R)-3-(4-methylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is Cc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@@H]3C=Cc4ccccc4N23)cc1.
What is the InChIKey of (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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 WATWLKMHBUEMTE-UEYTUVLBSA-N. The full InChI is InChI=1S/C24H21NO4/c1-13-6-8-15(9-7-13)22(26)21-20-18-12-28-24(29-18)23(27)19(20)17-11-10-14-4-2-3-5-16(14)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18+,19-,20-,21-,24+/m0/s1.
What are the key properties of (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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,13S,14R,16R)-3-(4-methylbenzoyl)-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 387.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,13S,14R,16R)-3-(4-methylbenzoyl)-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 11972610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).