7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one

C66H52N2O10 — CID 161297176

IUPAC7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one
SMILESC#CC1COC(=C)c2cccc(C3=C4C(=C(C(=O)N(CCOC)C(C)C)C3=O)c3cccc5cccc4c35)c2O1.C#CC1COC(=C)c2cccc(C3=C4C(=C(C(=O)N5CCOCC5)C3=O)c3cccc5cccc4c35)c2O1
InChIInChI=1S/C34H29NO5.C32H23NO5/c1-6-22-18-39-20(4)23-12-9-15-26(33(23)40-22)30-28-24-13-7-10-21-11-8-14-25(27(21)24)29(28)31(32(30)36)34(37)35(19(2)3)16-17-38-5;1-3-20-17-37-18(2)21-9-6-12-24(31(21)38-20)28-26-22-10-4-7-19-8-5-11-23(25(19)22)27(26)29(30(28)34)32(35)33-13-15-36-16-14-33/h1,7-15,19,22H,4,16-18H2,2-3,5H3;1,4-12,20H,2,13-17H2
InChIKeyVHCYOXMXJAPWLK-UHFFFAOYSA-N
MW1033.15 g/mol
LogP9.71
Rot. Bonds8

About 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one

7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one (PubChem CID 161297176) has the molecular formula C66H52N2O10 and a molecular weight of 1033.15 g/mol. Its IUPAC name is 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one.

Molecular Properties

Compound Name7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one
PubChem CID161297176
Molecular FormulaC66H52N2O10
Molecular Weight1033.15 g/mol
Exact Mass1032.36
IUPAC Name7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one
SMILESC#CC1COC(=C)c2cccc(C3=C4C(=C(C(=O)N(CCOC)C(C)C)C3=O)c3cccc5cccc4c35)c2O1.C#CC1COC(=C)c2cccc(C3=C4C(=C(C(=O)N5CCOCC5)C3=O)c3cccc5cccc4c35)c2O1
InChIInChI=1S/C34H29NO5.C32H23NO5/c1-6-22-18-39-20(4)23-12-9-15-26(33(23)40-22)30-28-24-13-7-10-21-11-8-14-25(27(21)24)29(28)31(32(30)36)34(37)35(19(2)3)16-17-38-5;1-3-20-17-37-18(2)21-9-6-12-24(31(21)38-20)28-26-22-10-4-7-19-8-5-11-23(25(19)22)27(26)29(30(28)34)32(35)33-13-15-36-16-14-33/h1,7-15,19,22H,4,16-18H2,2-3,5H3;1,4-12,20H,2,13-17H2
InChIKeyVHCYOXMXJAPWLK-UHFFFAOYSA-N
XLogP9.71
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.15
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one?
The IUPAC name of 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one (CID 161297176) is 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one.
What is the SMILES notation for 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one?
The canonical SMILES for 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one is C#CC1COC(=C)c2cccc(C3=C4C(=C(C(=O)N(CCOC)C(C)C)C3=O)c3cccc5cccc4c35)c2O1.C#CC1COC(=C)c2cccc(C3=C4C(=C(C(=O)N5CCOCC5)C3=O)c3cccc5cccc4c35)c2O1.
What is the InChIKey of 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one?
The InChIKey is VHCYOXMXJAPWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO5.C32H23NO5/c1-6-22-18-39-20(4)23-12-9-15-26(33(23)40-22)30-28-24-13-7-10-21-11-8-14-25(27(21)24)29(28)31(32(30)36)34(37)35(19(2)3)16-17-38-5;1-3-20-17-37-18(2)21-9-6-12-24(31(21)38-20)28-26-22-10-4-7-19-8-5-11-23(25(19)22)27(26)29(30(28)34)32(35)33-13-15-36-16-14-33/h1,7-15,19,22H,4,16-18H2,2-3,5H3;1,4-12,20H,2,13-17H2.
What are the key properties of 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one?
7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one has a molecular weight of 1033.15 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-N-(2-methoxyethyl)-8-oxo-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide;7-(2-ethynyl-5-methylidene-2,3-dihydro-1,4-benzodioxepin-9-yl)-9-(morpholine-4-carbonyl)cyclopenta[a]acenaphthylen-8-one is sourced from PubChem (CID 161297176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).