(4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

C35H41FN8O6 — CID 137337207

IUPAC(4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H41FN8O6/c1-20(2)15-27-34(48)42-28(16-22-7-5-4-6-8-22)33(47)37-13-14-44(19-24-18-29(43-50-24)35(49)38-21(3)32(46)41-27)31(45)12-11-30-39-25-10-9-23(36)17-26(25)40-30/h4-10,17-18,20-21,27-28H,11-16,19H2,1-3H3,(H,37,47)(H,38,49)(H,39,40)(H,41,46)(H,42,48)/t21-,27-,28-/m1/s1
InChIKeyHFIQYMQZMIFZME-KPGYKUMBSA-N
MW688.76 g/mol
LogP2.16
Rot. Bonds7

About (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

(4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (PubChem CID 137337207) has the molecular formula C35H41FN8O6 and a molecular weight of 688.76 g/mol. Its IUPAC name is (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
PubChem CID137337207
Molecular FormulaC35H41FN8O6
Molecular Weight688.76 g/mol
Exact Mass688.31
IUPAC Name(4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H41FN8O6/c1-20(2)15-27-34(48)42-28(16-22-7-5-4-6-8-22)33(47)37-13-14-44(19-24-18-29(43-50-24)35(49)38-21(3)32(46)41-27)31(45)12-11-30-39-25-10-9-23(36)17-26(25)40-30/h4-10,17-18,20-21,27-28H,11-16,19H2,1-3H3,(H,37,47)(H,38,49)(H,39,40)(H,41,46)(H,42,48)/t21-,27-,28-/m1/s1
InChIKeyHFIQYMQZMIFZME-KPGYKUMBSA-N
XLogP2.16
TPSA191.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.76
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
The IUPAC name of (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137337207) is (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.
What is the SMILES notation for (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
The canonical SMILES for (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
The InChIKey is HFIQYMQZMIFZME-KPGYKUMBSA-N. The full InChI is InChI=1S/C35H41FN8O6/c1-20(2)15-27-34(48)42-28(16-22-7-5-4-6-8-22)33(47)37-13-14-44(19-24-18-29(43-50-24)35(49)38-21(3)32(46)41-27)31(45)12-11-30-39-25-10-9-23(36)17-26(25)40-30/h4-10,17-18,20-21,27-28H,11-16,19H2,1-3H3,(H,37,47)(H,38,49)(H,39,40)(H,41,46)(H,42,48)/t21-,27-,28-/m1/s1.
What are the key properties of (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
(4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone has a molecular weight of 688.76 g/mol, XLogP of 2.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10R)-10-benzyl-15-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is sourced from PubChem (CID 137337207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).