7,18-dibenzyl-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-6,8,17,19-tetrone

C38H22N2O4 — CID 10555069

IUPAC7,18-dibenzyl-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-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1Cc1ccccc1)c64)C(=O)N(Cc1ccccc1)C5=O
InChIInChI=1S/C38H22N2O4/c41-35-27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-22-9-5-2-6-10-22)18-14-26(32(25)34)24-12-16-28(33(27)31(23)24)36(42)39(35)19-21-7-3-1-4-8-21/h1-18H,19-20H2
InChIKeyYOJIBFGEZMEOMM-UHFFFAOYSA-N
MW570.60 g/mol
LogP7.33
Rot. Bonds4

About 7,18-dibenzyl-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-6,8,17,19-tetrone

7,18-dibenzyl-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-6,8,17,19-tetrone (PubChem CID 10555069) has the molecular formula C38H22N2O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is 7,18-dibenzyl-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-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-dibenzyl-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-6,8,17,19-tetrone
PubChem CID10555069
Molecular FormulaC38H22N2O4
Molecular Weight570.60 g/mol
Exact Mass570.16
IUPAC Name7,18-dibenzyl-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-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1Cc1ccccc1)c64)C(=O)N(Cc1ccccc1)C5=O
InChIInChI=1S/C38H22N2O4/c41-35-27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-22-9-5-2-6-10-22)18-14-26(32(25)34)24-12-16-28(33(27)31(23)24)36(42)39(35)19-21-7-3-1-4-8-21/h1-18H,19-20H2
InChIKeyYOJIBFGEZMEOMM-UHFFFAOYSA-N
XLogP7.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 57.33
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-dibenzyl-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-6,8,17,19-tetrone with MolForge

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Related Compounds

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Elinafide
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2,7-bis(4-Hydroxybutyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
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2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
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Azonafide
CID 9948896
BNIPSpd
CID 397644

Frequently Asked Questions

What is the IUPAC name of 7,18-dibenzyl-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-6,8,17,19-tetrone?
The IUPAC name of 7,18-dibenzyl-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-6,8,17,19-tetrone (CID 10555069) is 7,18-dibenzyl-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-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-dibenzyl-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-6,8,17,19-tetrone?
The canonical SMILES for 7,18-dibenzyl-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-6,8,17,19-tetrone is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1Cc1ccccc1)c64)C(=O)N(Cc1ccccc1)C5=O.
What is the InChIKey of 7,18-dibenzyl-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-6,8,17,19-tetrone?
The InChIKey is YOJIBFGEZMEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O4/c41-35-27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-22-9-5-2-6-10-22)18-14-26(32(25)34)24-12-16-28(33(27)31(23)24)36(42)39(35)19-21-7-3-1-4-8-21/h1-18H,19-20H2.
What are the key properties of 7,18-dibenzyl-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-6,8,17,19-tetrone?
7,18-dibenzyl-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-6,8,17,19-tetrone has a molecular weight of 570.60 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dibenzyl-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-6,8,17,19-tetrone is sourced from PubChem (CID 10555069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).