2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile

C34H32FN3O3 — CID 15396180

IUPAC2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C34H32FN3O3/c35-29-17-16-27(18-28(29)21-36)23-38-31(20-25-12-6-2-7-13-25)33(40)32(39)30(19-24-10-4-1-5-11-24)37(34(38)41)22-26-14-8-3-9-15-26/h1-18,30-33,39-40H,19-20,22-23H2/t30-,31-,32+,33+/m1/s1
InChIKeyVPQSGKZFVBCJPW-FYZVQMPESA-N
MW549.65 g/mol
LogP5.08
Rot. Bonds8

About 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile

2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile (PubChem CID 15396180) has the molecular formula C34H32FN3O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
PubChem CID15396180
Molecular FormulaC34H32FN3O3
Molecular Weight549.65 g/mol
Exact Mass549.24
IUPAC Name2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C34H32FN3O3/c35-29-17-16-27(18-28(29)21-36)23-38-31(20-25-12-6-2-7-13-25)33(40)32(39)30(19-24-10-4-1-5-11-24)37(34(38)41)22-26-14-8-3-9-15-26/h1-18,30-33,39-40H,19-20,22-23H2/t30-,31-,32+,33+/m1/s1
InChIKeyVPQSGKZFVBCJPW-FYZVQMPESA-N
XLogP5.08
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile (CID 15396180) is 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile is N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is VPQSGKZFVBCJPW-FYZVQMPESA-N. The full InChI is InChI=1S/C34H32FN3O3/c35-29-17-16-27(18-28(29)21-36)23-38-31(20-25-12-6-2-7-13-25)33(40)32(39)30(19-24-10-4-1-5-11-24)37(34(38)41)22-26-14-8-3-9-15-26/h1-18,30-33,39-40H,19-20,22-23H2/t30-,31-,32+,33+/m1/s1.
What are the key properties of 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?
2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 549.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15396180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).