7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C34H14F2N4O4 — CID 138602851

IUPAC7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1c1ccc(F)cc1)c64)C(=O)N(c1ccc(F)cc1)C5=O
InChIInChI=1S/C34H14F2N4O4/c35-15-1-5-17(6-2-15)39-31(41)21-11-9-19-27-25(21)23(33(39)43)13-37-29(27)20-10-12-22-26-24(14-38-30(19)28(20)26)34(44)40(32(22)42)18-7-3-16(36)4-8-18/h1-14H
InChIKeyHKRCDQLJINEDKD-UHFFFAOYSA-N
MW580.51 g/mol
LogP6.41
Rot. Bonds2

About 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 138602851) has the molecular formula C34H14F2N4O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID138602851
Molecular FormulaC34H14F2N4O4
Molecular Weight580.51 g/mol
Exact Mass580.10
IUPAC Name7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1c1ccc(F)cc1)c64)C(=O)N(c1ccc(F)cc1)C5=O
InChIInChI=1S/C34H14F2N4O4/c35-15-1-5-17(6-2-15)39-31(41)21-11-9-19-27-25(21)23(33(39)43)13-37-29(27)20-10-12-22-26-24(14-38-30(19)28(20)26)34(44)40(32(22)42)18-7-3-16(36)4-8-18/h1-14H
InChIKeyHKRCDQLJINEDKD-UHFFFAOYSA-N
XLogP6.41
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 138602851) is 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1c1ccc(F)cc1)c64)C(=O)N(c1ccc(F)cc1)C5=O.
What is the InChIKey of 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is HKRCDQLJINEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F2N4O4/c35-15-1-5-17(6-2-15)39-31(41)21-11-9-19-27-25(21)23(33(39)43)13-37-29(27)20-10-12-22-26-24(14-38-30(19)28(20)26)34(44)40(32(22)42)18-7-3-16(36)4-8-18/h1-14H.
What are the key properties of 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 580.51 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(4-fluorophenyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 138602851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).