(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one

C42H40FN7O3 — CID 515886

IUPAC(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccc(F)c(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C42H40FN7O3/c43-32-17-15-30(20-36(32)44-24-39-46-34-13-7-8-14-35(34)47-39)26-50-38(22-28-11-5-2-6-12-28)41(52)40(51)37(21-27-9-3-1-4-10-27)49(42(50)53)25-29-16-18-33-31(19-29)23-45-48-33/h1-20,23,37-38,40-41,44,51-52H,21-22,24-26H2,(H,45,48)(H,46,47)/t37-,38-,40+,41+/m1/s1
InChIKeyPVRCWMUDFFKIAS-ZAGYQXHLSA-N
MW709.83 g/mol
LogP6.57
Rot. Bonds11

About (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one

(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (PubChem CID 515886) has the molecular formula C42H40FN7O3 and a molecular weight of 709.83 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
PubChem CID515886
Molecular FormulaC42H40FN7O3
Molecular Weight709.83 g/mol
Exact Mass709.32
IUPAC Name(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccc(F)c(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C42H40FN7O3/c43-32-17-15-30(20-36(32)44-24-39-46-34-13-7-8-14-35(34)47-39)26-50-38(22-28-11-5-2-6-12-28)41(52)40(51)37(21-27-9-3-1-4-10-27)49(42(50)53)25-29-16-18-33-31(19-29)23-45-48-33/h1-20,23,37-38,40-41,44,51-52H,21-22,24-26H2,(H,45,48)(H,46,47)/t37-,38-,40+,41+/m1/s1
InChIKeyPVRCWMUDFFKIAS-ZAGYQXHLSA-N
XLogP6.57
TPSA133.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (CID 515886) is (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is O=C1N(Cc2ccc(F)c(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1.
What is the InChIKey of (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The InChIKey is PVRCWMUDFFKIAS-ZAGYQXHLSA-N. The full InChI is InChI=1S/C42H40FN7O3/c43-32-17-15-30(20-36(32)44-24-39-46-34-13-7-8-14-35(34)47-39)26-50-38(22-28-11-5-2-6-12-28)41(52)40(51)37(21-27-9-3-1-4-10-27)49(42(50)53)25-29-16-18-33-31(19-29)23-45-48-33/h1-20,23,37-38,40-41,44,51-52H,21-22,24-26H2,(H,45,48)(H,46,47)/t37-,38-,40+,41+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one has a molecular weight of 709.83 g/mol, XLogP of 6.57, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is sourced from PubChem (CID 515886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).