2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile

C31H24F2N4O4 — CID 163818868

IUPAC2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile
SMILESCN1C(=O)c2c(OCc3ccccc3)c(=O)ccn2N2[C@H](c3ccccc3C#N)c3cc(F)c(F)cc3OCC[C@@H]12
InChIInChI=1S/C31H24F2N4O4/c1-35-27-12-14-40-26-16-24(33)23(32)15-22(26)28(21-10-6-5-9-20(21)17-34)37(27)36-13-11-25(38)30(29(36)31(35)39)41-18-19-7-3-2-4-8-19/h2-11,13,15-16,27-28H,12,14,18H2,1H3/t27-,28+/m0/s1
InChIKeyNTRSIVSRTJSUFD-WUFINQPMSA-N
MW554.55 g/mol
LogP4.50
Rot. Bonds4

About 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile

2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile (PubChem CID 163818868) has the molecular formula C31H24F2N4O4 and a molecular weight of 554.55 g/mol. Its IUPAC name is 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile
PubChem CID163818868
Molecular FormulaC31H24F2N4O4
Molecular Weight554.55 g/mol
Exact Mass554.18
IUPAC Name2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile
SMILESCN1C(=O)c2c(OCc3ccccc3)c(=O)ccn2N2[C@H](c3ccccc3C#N)c3cc(F)c(F)cc3OCC[C@@H]12
InChIInChI=1S/C31H24F2N4O4/c1-35-27-12-14-40-26-16-24(33)23(32)15-22(26)28(21-10-6-5-9-20(21)17-34)37(27)36-13-11-25(38)30(29(36)31(35)39)41-18-19-7-3-2-4-8-19/h2-11,13,15-16,27-28H,12,14,18H2,1H3/t27-,28+/m0/s1
InChIKeyNTRSIVSRTJSUFD-WUFINQPMSA-N
XLogP4.50
TPSA87.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile?
The IUPAC name of 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile (CID 163818868) is 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile.
What is the SMILES notation for 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile?
The canonical SMILES for 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile is CN1C(=O)c2c(OCc3ccccc3)c(=O)ccn2N2[C@H](c3ccccc3C#N)c3cc(F)c(F)cc3OCC[C@@H]12.
What is the InChIKey of 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile?
The InChIKey is NTRSIVSRTJSUFD-WUFINQPMSA-N. The full InChI is InChI=1S/C31H24F2N4O4/c1-35-27-12-14-40-26-16-24(33)23(32)15-22(26)28(21-10-6-5-9-20(21)17-34)37(27)36-13-11-25(38)30(29(36)31(35)39)41-18-19-7-3-2-4-8-19/h2-11,13,15-16,27-28H,12,14,18H2,1H3/t27-,28+/m0/s1.
What are the key properties of 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile?
2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile has a molecular weight of 554.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile is sourced from PubChem (CID 163818868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).