7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione

C27H16N2O3 — CID 130291727

IUPAC7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione
SMILESC=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=O)n1C)c2c37)c64)C(=O)N(C)C5=O
InChIInChI=1S/C27H16N2O3/c1-12-13-4-5-14-16-7-10-19-24-20(27(32)29(3)26(19)31)11-8-17(23(16)24)15-6-9-18(21(13)22(14)15)25(30)28(12)2/h4-11H,1H2,2-3H3
InChIKeyMTBOZVCIYUZURK-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.94
Rot. Bonds

About 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione

7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione (PubChem CID 130291727) has the molecular formula C27H16N2O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione.

Molecular Properties

Compound Name7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione
PubChem CID130291727
Molecular FormulaC27H16N2O3
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC Name7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione
SMILESC=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=O)n1C)c2c37)c64)C(=O)N(C)C5=O
InChIInChI=1S/C27H16N2O3/c1-12-13-4-5-14-16-7-10-19-24-20(27(32)29(3)26(19)31)11-8-17(23(16)24)15-6-9-18(21(13)22(14)15)25(30)28(12)2/h4-11H,1H2,2-3H3
InChIKeyMTBOZVCIYUZURK-UHFFFAOYSA-N
XLogP3.94
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione with MolForge

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NDICHex
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Frequently Asked Questions

What is the IUPAC name of 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione?
The IUPAC name of 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione (CID 130291727) is 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione.
What is the SMILES notation for 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione?
The canonical SMILES for 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione is C=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c(=O)n1C)c2c37)c64)C(=O)N(C)C5=O.
What is the InChIKey of 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione?
The InChIKey is MTBOZVCIYUZURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O3/c1-12-13-4-5-14-16-7-10-19-24-20(27(32)29(3)26(19)31)11-8-17(23(16)24)15-6-9-18(21(13)22(14)15)25(30)28(12)2/h4-11H,1H2,2-3H3.
What are the key properties of 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione?
7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione has a molecular weight of 416.44 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dimethyl-19-methylidene-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17-trione is sourced from PubChem (CID 130291727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).