13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione

C35H34F3N5O4 — CID 175722549

IUPAC13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
SMILESCC1C(c2cc(F)cc(F)c2F)CC2NC(=O)c3cnc4c(c3)CC3(C4)C(=O)Nc4ncc(cc43)C=CCOCCCCCN1C2=O
InChIInChI=1S/C35H34F3N5O4/c1-19-24(25-12-23(36)13-27(37)30(25)38)14-28-33(45)43(19)7-3-2-4-8-47-9-5-6-20-10-26-31(40-17-20)42-34(46)35(26)15-21-11-22(32(44)41-28)18-39-29(21)16-35/h5-6,10-13,17-19,24,28H,2-4,7-9,14-16H2,1H3,(H,41,44)(H,40,42,46)
InChIKeyOGQNTRQKKSVGAE-UHFFFAOYSA-N
MW645.68 g/mol
LogP4.60
Rot. Bonds1

About 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione

13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione (PubChem CID 175722549) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione.

Molecular Properties

Compound Name13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
PubChem CID175722549
Molecular FormulaC35H34F3N5O4
Molecular Weight645.68 g/mol
Exact Mass645.26
IUPAC Name13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
SMILESCC1C(c2cc(F)cc(F)c2F)CC2NC(=O)c3cnc4c(c3)CC3(C4)C(=O)Nc4ncc(cc43)C=CCOCCCCCN1C2=O
InChIInChI=1S/C35H34F3N5O4/c1-19-24(25-12-23(36)13-27(37)30(25)38)14-28-33(45)43(19)7-3-2-4-8-47-9-5-6-20-10-26-31(40-17-20)42-34(46)35(26)15-21-11-22(32(44)41-28)18-39-29(21)16-35/h5-6,10-13,17-19,24,28H,2-4,7-9,14-16H2,1H3,(H,41,44)(H,40,42,46)
InChIKeyOGQNTRQKKSVGAE-UHFFFAOYSA-N
XLogP4.60
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.68
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
The IUPAC name of 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione (CID 175722549) is 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione.
What is the SMILES notation for 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
The canonical SMILES for 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione is CC1C(c2cc(F)cc(F)c2F)CC2NC(=O)c3cnc4c(c3)CC3(C4)C(=O)Nc4ncc(cc43)C=CCOCCCCCN1C2=O.
What is the InChIKey of 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
The InChIKey is OGQNTRQKKSVGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4/c1-19-24(25-12-23(36)13-27(37)30(25)38)14-28-33(45)43(19)7-3-2-4-8-47-9-5-6-20-10-26-31(40-17-20)42-34(46)35(26)15-21-11-22(32(44)41-28)18-39-29(21)16-35/h5-6,10-13,17-19,24,28H,2-4,7-9,14-16H2,1H3,(H,41,44)(H,40,42,46).
What are the key properties of 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione has a molecular weight of 645.68 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione is sourced from PubChem (CID 175722549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).