(7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C33H40F2N8O4 — CID 169416121

IUPAC(7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C33H40F2N8O4/c1-21(2)27-19-41(30(45)8-5-17-43-39-31(38-40-43)23-10-12-24(34)13-11-23)20-29(44)36-15-3-6-22-9-14-26(35)25(18-22)33(47)42-16-4-7-28(42)32(46)37-27/h9-14,18,21,27-28H,3-8,15-17,19-20H2,1-2H3,(H,36,44)(H,37,46)/t27-,28-/m0/s1
InChIKeyOCVPHNQHDRTMLC-NSOVKSMOSA-N
MW650.73 g/mol
LogP2.74
Rot. Bonds6

About (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169416121) has the molecular formula C33H40F2N8O4 and a molecular weight of 650.73 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169416121
Molecular FormulaC33H40F2N8O4
Molecular Weight650.73 g/mol
Exact Mass650.31
IUPAC Name(7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C33H40F2N8O4/c1-21(2)27-19-41(30(45)8-5-17-43-39-31(38-40-43)23-10-12-24(34)13-11-23)20-29(44)36-15-3-6-22-9-14-26(35)25(18-22)33(47)42-16-4-7-28(42)32(46)37-27/h9-14,18,21,27-28H,3-8,15-17,19-20H2,1-2H3,(H,36,44)(H,37,46)/t27-,28-/m0/s1
InChIKeyOCVPHNQHDRTMLC-NSOVKSMOSA-N
XLogP2.74
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169416121) is (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is OCVPHNQHDRTMLC-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H40F2N8O4/c1-21(2)27-19-41(30(45)8-5-17-43-39-31(38-40-43)23-10-12-24(34)13-11-23)20-29(44)36-15-3-6-22-9-14-26(35)25(18-22)33(47)42-16-4-7-28(42)32(46)37-27/h9-14,18,21,27-28H,3-8,15-17,19-20H2,1-2H3,(H,36,44)(H,37,46)/t27-,28-/m0/s1.
What are the key properties of (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 650.73 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-22-fluoro-12-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169416121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).