(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one

C36H35N7O3 — CID 515873

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=C1N(Cc2cccc(-c3ncn[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C36H35N7O3/c44-33-31(18-24-8-3-1-4-9-24)42(21-26-12-7-13-28(16-26)35-37-23-39-41-35)36(46)43(22-27-14-15-30-29(17-27)20-38-40-30)32(34(33)45)19-25-10-5-2-6-11-25/h1-17,20,23,31-34,44-45H,18-19,21-22H2,(H,38,40)(H,37,39,41)/t31-,32-,33+,34+/m1/s1
InChIKeyXNMNZSWFRFPRFY-WZJLIZBTSA-N
MW613.72 g/mol
LogP4.73
Rot. Bonds9

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

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one (PubChem CID 515873) has the molecular formula C36H35N7O3 and a molecular weight of 613.72 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
PubChem CID515873
Molecular FormulaC36H35N7O3
Molecular Weight613.72 g/mol
Exact Mass613.28
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=C1N(Cc2cccc(-c3ncn[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C36H35N7O3/c44-33-31(18-24-8-3-1-4-9-24)42(21-26-12-7-13-28(16-26)35-37-23-39-41-35)36(46)43(22-27-14-15-30-29(17-27)20-38-40-30)32(34(33)45)19-25-10-5-2-6-11-25/h1-17,20,23,31-34,44-45H,18-19,21-22H2,(H,38,40)(H,37,39,41)/t31-,32-,33+,34+/m1/s1
InChIKeyXNMNZSWFRFPRFY-WZJLIZBTSA-N
XLogP4.73
TPSA134.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one (CID 515873) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one is O=C1N(Cc2cccc(-c3ncn[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)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one?
The InChIKey is XNMNZSWFRFPRFY-WZJLIZBTSA-N. The full InChI is InChI=1S/C36H35N7O3/c44-33-31(18-24-8-3-1-4-9-24)42(21-26-12-7-13-28(16-26)35-37-23-39-41-35)36(46)43(22-27-14-15-30-29(17-27)20-38-40-30)32(34(33)45)19-25-10-5-2-6-11-25/h1-17,20,23,31-34,44-45H,18-19,21-22H2,(H,38,40)(H,37,39,41)/t31-,32-,33+,34+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one has a molecular weight of 613.72 g/mol, XLogP of 4.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 515873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).