(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

C25H23NO4 — CID 23907880

IUPAC(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
SMILESCc1ccc(C(=O)[C@@H]2[C@@H]3C4COC(O4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c(C)c1
InChIInChI=1S/C25H23NO4/c1-13-7-8-16(14(2)11-13)23(27)22-19-18-12-29-25(30-18)24(28)20(19)21-17-6-4-3-5-15(17)9-10-26(21)22/h3-11,18-22,25H,12H2,1-2H3/t18?,19-,20+,21+,22+,25?/m1/s1
InChIKeyBSCVDAHPCQIPDS-JKRGTZOHSA-N
MW401.46 g/mol
LogP3.45
Rot. Bonds2

About (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

(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 (PubChem CID 23907880) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23907880
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(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
SMILESCc1ccc(C(=O)[C@@H]2[C@@H]3C4COC(O4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c(C)c1
InChIInChI=1S/C25H23NO4/c1-13-7-8-16(14(2)11-13)23(27)22-19-18-12-29-25(30-18)24(28)20(19)21-17-6-4-3-5-15(17)9-10-26(21)22/h3-11,18-22,25H,12H2,1-2H3/t18?,19-,20+,21+,22+,25?/m1/s1
InChIKeyBSCVDAHPCQIPDS-JKRGTZOHSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(=O)[C@@H]2[C@@H]3C4COC(O4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c(C)c1.
What is the InChIKey of (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?
The InChIKey is BSCVDAHPCQIPDS-JKRGTZOHSA-N. The full InChI is InChI=1S/C25H23NO4/c1-13-7-8-16(14(2)11-13)23(27)22-19-18-12-29-25(30-18)24(28)20(19)21-17-6-4-3-5-15(17)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 (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?
(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 has a molecular weight of 401.46 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23907880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).