2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione

C23H39NO3 — CID 85180478

IUPAC2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione
SMILESCC1CCC(C)C(=O)N(C)C=CC=CCCC(C)C(=O)OC(C(C)(C)C)C1
InChIInChI=1S/C23H39NO3/c1-17-13-14-18(2)21(25)24(7)15-11-9-8-10-12-19(3)22(26)27-20(16-17)23(4,5)6/h8-9,11,15,17-20H,10,12-14,16H2,1-7H3
InChIKeyPZISRZRLNYYESW-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.34
Rot. Bonds

About 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione

2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione (PubChem CID 85180478) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione.

Molecular Properties

Compound Name2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione
PubChem CID85180478
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione
SMILESCC1CCC(C)C(=O)N(C)C=CC=CCCC(C)C(=O)OC(C(C)(C)C)C1
InChIInChI=1S/C23H39NO3/c1-17-13-14-18(2)21(25)24(7)15-11-9-8-10-12-19(3)22(26)27-20(16-17)23(4,5)6/h8-9,11,15,17-20H,10,12-14,16H2,1-7H3
InChIKeyPZISRZRLNYYESW-UHFFFAOYSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione with MolForge

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Related Compounds

Palmyrolide A
CID 60201959
Madangolide
CID 10547620
(3S,6E,13S,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 71601282
(4E,13E)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
CID 46939790
(3R,6E,13R,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 60201849
(3S,6E,13R,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 60201850
(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 118722919
(3R,6E,13S,15S)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
CID 118722920
Laingolide A
CID 10711999
Laingolide
CID 21588230
CID 49831812
CID 49831812
(4E,8R,13E,15S)-15-tert-butyl-13-(chloromethylidene)-6,8-dimethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
CID 163113811

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
The IUPAC name of 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione (CID 85180478) is 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione.
What is the SMILES notation for 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
The canonical SMILES for 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione is CC1CCC(C)C(=O)N(C)C=CC=CCCC(C)C(=O)OC(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
The InChIKey is PZISRZRLNYYESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-17-13-14-18(2)21(25)24(7)15-11-9-8-10-12-19(3)22(26)27-20(16-17)23(4,5)6/h8-9,11,15,17-20H,10,12-14,16H2,1-7H3.
What are the key properties of 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione?
2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione has a molecular weight of 377.57 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,7,9,16-tetramethyl-1-oxa-9-azacycloheptadeca-10,12-diene-8,17-dione is sourced from PubChem (CID 85180478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).