7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide

C33H27NO5 — CID 167147220

IUPAC7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide
SMILESC#CC1COC(=O)c2cccc(C3=C4C(=C(C(=O)N(C(C)C)C(C)C)C3=O)c3cccc5cccc4c35)c2O1
InChIInChI=1S/C33H27NO5/c1-6-20-16-38-33(37)24-15-9-14-23(31(24)39-20)28-26-21-12-7-10-19-11-8-13-22(25(19)21)27(26)29(30(28)35)32(36)34(17(2)3)18(4)5/h1,7-15,17-18,20H,16H2,2-5H3
InChIKeyZMRGRBLVUHBBGS-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.30
Rot. Bonds4

About 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide

7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide (PubChem CID 167147220) has the molecular formula C33H27NO5 and a molecular weight of 517.58 g/mol. Its IUPAC name is 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide.

Molecular Properties

Compound Name7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide
PubChem CID167147220
Molecular FormulaC33H27NO5
Molecular Weight517.58 g/mol
Exact Mass517.19
IUPAC Name7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide
SMILESC#CC1COC(=O)c2cccc(C3=C4C(=C(C(=O)N(C(C)C)C(C)C)C3=O)c3cccc5cccc4c35)c2O1
InChIInChI=1S/C33H27NO5/c1-6-20-16-38-33(37)24-15-9-14-23(31(24)39-20)28-26-21-12-7-10-19-11-8-13-22(25(19)21)27(26)29(30(28)35)32(36)34(17(2)3)18(4)5/h1,7-15,17-18,20H,16H2,2-5H3
InChIKeyZMRGRBLVUHBBGS-UHFFFAOYSA-N
XLogP5.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide?
The IUPAC name of 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide (CID 167147220) is 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide.
What is the SMILES notation for 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide?
The canonical SMILES for 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide is C#CC1COC(=O)c2cccc(C3=C4C(=C(C(=O)N(C(C)C)C(C)C)C3=O)c3cccc5cccc4c35)c2O1.
What is the InChIKey of 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide?
The InChIKey is ZMRGRBLVUHBBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO5/c1-6-20-16-38-33(37)24-15-9-14-23(31(24)39-20)28-26-21-12-7-10-19-11-8-13-22(25(19)21)27(26)29(30(28)35)32(36)34(17(2)3)18(4)5/h1,7-15,17-18,20H,16H2,2-5H3.
What are the key properties of 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide?
7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide is sourced from PubChem (CID 167147220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).