(2S,3S,13R,14S)-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 6618581

IUPAC(2S,3S,13R,14S)-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]3C4COC(O4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)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?/m1/s1
InChIKeyWATWLKMHBUEMTE-ADXRZUIDSA-N
MW387.44 g/mol
LogP3.02
Rot. Bonds2

About (2S,3S,13R,14S)-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

(2S,3S,13R,14S)-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 6618581) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S,3S,13R,14S)-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(2S,3S,13R,14S)-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 CID6618581
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(2S,3S,13R,14S)-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]3C4COC(O4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)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?/m1/s1
InChIKeyWATWLKMHBUEMTE-ADXRZUIDSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,13R,14S)-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 (2S,3S,13R,14S)-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 6618581) is (2S,3S,13R,14S)-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 (2S,3S,13R,14S)-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 (2S,3S,13R,14S)-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]3C4COC(O4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1.
What is the InChIKey of (2S,3S,13R,14S)-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-ADXRZUIDSA-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?/m1/s1.
What are the key properties of (2S,3S,13R,14S)-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?
(2S,3S,13R,14S)-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 (2S,3S,13R,14S)-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 6618581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).