4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

C20H16F3N5O2 — CID 10201918

IUPAC4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=CC(=O)Nc3cc(C(F)(F)F)c(N4CCOCC4)cc3N2)ccn1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)14-8-16-17(9-18(14)28-3-5-30-6-4-28)26-15(10-19(29)27-16)12-1-2-25-13(7-12)11-24/h1-2,7-10,26H,3-6H2,(H,27,29)
InChIKeyCJZIATRVOPVGFU-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.21
Rot. Bonds2

About 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (PubChem CID 10201918) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
PubChem CID10201918
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=CC(=O)Nc3cc(C(F)(F)F)c(N4CCOCC4)cc3N2)ccn1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)14-8-16-17(9-18(14)28-3-5-30-6-4-28)26-15(10-19(29)27-16)12-1-2-25-13(7-12)11-24/h1-2,7-10,26H,3-6H2,(H,27,29)
InChIKeyCJZIATRVOPVGFU-UHFFFAOYSA-N
XLogP3.21
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (CID 10201918) is 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is N#Cc1cc(C2=CC(=O)Nc3cc(C(F)(F)F)c(N4CCOCC4)cc3N2)ccn1.
What is the InChIKey of 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The InChIKey is CJZIATRVOPVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)14-8-16-17(9-18(14)28-3-5-30-6-4-28)26-15(10-19(29)27-16)12-1-2-25-13(7-12)11-24/h1-2,7-10,26H,3-6H2,(H,27,29).
What are the key properties of 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile has a molecular weight of 415.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-morpholin-4-yl-2-oxo-8-(trifluoromethyl)-1,5-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 10201918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).