7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone

C38H16F4N2O8 — CID 89010505

IUPAC7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c2C(CC=c4c2ccc4c5c(ccc3c52)C(=O)N(c2ccc3c(c2)OC(F)(F)O3)C4=O)C(=O)N1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C38H16F4N2O8/c39-37(40)49-25-11-1-15(13-27(25)51-37)43-33(45)21-7-3-17-19-5-9-23-32-24(10-6-20(30(19)32)18-4-8-22(34(43)46)31(21)29(17)18)36(48)44(35(23)47)16-2-12-26-28(14-16)52-38(41,42)50-26/h1-9,11-14,24H,10H2
InChIKeyBYLGPAZUZQCEPN-UHFFFAOYSA-N
MW704.54 g/mol
LogP6.76
Rot. Bonds2

About 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone

7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone (PubChem CID 89010505) has the molecular formula C38H16F4N2O8 and a molecular weight of 704.54 g/mol. Its IUPAC name is 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone
PubChem CID89010505
Molecular FormulaC38H16F4N2O8
Molecular Weight704.54 g/mol
Exact Mass704.08
IUPAC Name7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c2C(CC=c4c2ccc4c5c(ccc3c52)C(=O)N(c2ccc3c(c2)OC(F)(F)O3)C4=O)C(=O)N1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C38H16F4N2O8/c39-37(40)49-25-11-1-15(13-27(25)51-37)43-33(45)21-7-3-17-19-5-9-23-32-24(10-6-20(30(19)32)18-4-8-22(34(43)46)31(21)29(17)18)36(48)44(35(23)47)16-2-12-26-28(14-16)52-38(41,42)50-26/h1-9,11-14,24H,10H2
InChIKeyBYLGPAZUZQCEPN-UHFFFAOYSA-N
XLogP6.76
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.54
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone (CID 89010505) is 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone is O=C1c2ccc3c4c2C(CC=c4c2ccc4c5c(ccc3c52)C(=O)N(c2ccc3c(c2)OC(F)(F)O3)C4=O)C(=O)N1c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone?
The InChIKey is BYLGPAZUZQCEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16F4N2O8/c39-37(40)49-25-11-1-15(13-27(25)51-37)43-33(45)21-7-3-17-19-5-9-23-32-24(10-6-20(30(19)32)18-4-8-22(34(43)46)31(21)29(17)18)36(48)44(35(23)47)16-2-12-26-28(14-16)52-38(41,42)50-26/h1-9,11-14,24H,10H2.
What are the key properties of 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone?
7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone has a molecular weight of 704.54 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24)-nonaene-6,8,17,19-tetrone is sourced from PubChem (CID 89010505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).