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 3154732

IUPAC3-(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)C1C2C3COC(O3)C(=O)C2C2C=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
InChIKeyBHNLYGBJMNKDTM-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.44
Rot. Bonds1

About 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

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 3154732) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 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 Name3-(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 CID3154732
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-(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)C1C2C3COC(O3)C(=O)C2C2C=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
InChIKeyBHNLYGBJMNKDTM-UHFFFAOYSA-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 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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Related Compounds

(3S,14S,16S,1R,2R,13R)-3-acetyl-15-oxo-17,19-dioxa-4-azapentacyclo[14.2.1.0<2, 14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraene
CID 6541464
(2S,3S,14S,13R)-3-[(4-methylphenyl)carbonyl]-17,19-dioxa-4-azapentacyclo[14.2. 1.0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one
CID 6618581
(3S,14S,16S,1R,2R,13R)-3-[(4-fluorophenyl)carbonyl]-17,19-dioxa-4-azapentacycl o[14.2.1.0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one
CID 6574617
(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 7564970
(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 11972609
(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
3-(4-Fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0~2,14~.0~4,13~.0~5,10~]nonadeca-5,7,9,11-tetraen-15-one
CID 5286272
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 3699249
(6AR,6BS,11AS,12S)-12-Acetyl-6A,6B,10,11,11A,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-A]quinolin-7(8H)-one
CID 6618557
(1R,2S,3S,13R,14S,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 11891743
(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,2S,3S,13R,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 11921141

Frequently Asked Questions

What is the IUPAC name of 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 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 3154732) is 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 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 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)C1C2C3COC(O3)C(=O)C2C2C=Cc3ccccc3N21.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 3154732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).