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

C21H23NO4 — CID 6618608

IUPAC(2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(C)(C)C(=O)[C@@H]1[C@H]2C3COC(O3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIInChI=1S/C21H23NO4/c1-21(2,3)19(24)17-16-14-10-25-20(26-14)18(23)15(16)13-9-8-11-6-4-5-7-12(11)22(13)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14?,15-,16+,17+,20?/m1/s1
InChIKeyBHNLYGBJMNKDTM-SNNBACGOSA-N
MW353.42 g/mol
LogP2.44
Rot. Bonds1

About (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 6618608) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID6618608
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(C)(C)C(=O)[C@@H]1[C@H]2C3COC(O3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIInChI=1S/C21H23NO4/c1-21(2,3)19(24)17-16-14-10-25-20(26-14)18(23)15(16)13-9-8-11-6-4-5-7-12(11)22(13)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14?,15-,16+,17+,20?/m1/s1
InChIKeyBHNLYGBJMNKDTM-SNNBACGOSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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 (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (CID 6618608) is (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is CC(C)(C)C(=O)[C@@H]1[C@H]2C3COC(O3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21.
What is the InChIKey of (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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 BHNLYGBJMNKDTM-SNNBACGOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)19(24)17-16-14-10-25-20(26-14)18(23)15(16)13-9-8-11-6-4-5-7-12(11)22(13)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14?,15-,16+,17+,20?/m1/s1.
What are the key properties of (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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 353.42 g/mol, XLogP of 2.44, 1 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-(2,2-dimethylpropanoyl)-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 6618608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).