15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione

C27H16BrN7O6 — CID 46221598

IUPAC15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione
SMILESO=C1NCc2cc(Br)cc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2
InChIInChI=1S/C27H16BrN7O6/c28-15-5-13-4-14(6-15)8-30-23(37)19-10-39-27(33-19)21-12-41-25(35-21)17-3-1-2-16(31-17)24-34-20(11-40-24)26-32-18(9-38-26)22(36)29-7-13/h1-6,9-12H,7-8H2,(H,29,36)(H,30,37)
InChIKeyCXBNVFBACGIYNC-UHFFFAOYSA-N
MW614.37 g/mol
LogP4.64
Rot. Bonds

About 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione

15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione (PubChem CID 46221598) has the molecular formula C27H16BrN7O6 and a molecular weight of 614.37 g/mol. Its IUPAC name is 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione.

Molecular Properties

Compound Name15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione
PubChem CID46221598
Molecular FormulaC27H16BrN7O6
Molecular Weight614.37 g/mol
Exact Mass613.03
IUPAC Name15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione
SMILESO=C1NCc2cc(Br)cc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2
InChIInChI=1S/C27H16BrN7O6/c28-15-5-13-4-14(6-15)8-30-23(37)19-10-39-27(33-19)21-12-41-25(35-21)17-3-1-2-16(31-17)24-34-20(11-40-24)26-32-18(9-38-26)22(36)29-7-13/h1-6,9-12H,7-8H2,(H,29,36)(H,30,37)
InChIKeyCXBNVFBACGIYNC-UHFFFAOYSA-N
XLogP4.64
TPSA175.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione?
The IUPAC name of 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione (CID 46221598) is 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione.
What is the SMILES notation for 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione?
The canonical SMILES for 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione is O=C1NCc2cc(Br)cc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2.
What is the InChIKey of 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione?
The InChIKey is CXBNVFBACGIYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN7O6/c28-15-5-13-4-14(6-15)8-30-23(37)19-10-39-27(33-19)21-12-41-25(35-21)17-3-1-2-16(31-17)24-34-20(11-40-24)26-32-18(9-38-26)22(36)29-7-13/h1-6,9-12H,7-8H2,(H,29,36)(H,30,37).
What are the key properties of 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione?
15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione has a molecular weight of 614.37 g/mol, XLogP of 4.64, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione is sourced from PubChem (CID 46221598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).