N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C24H20F6N6O — CID 118133066

IUPACN-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1cccc(C2(C(F)(F)F)NN2)c1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C24H20F6N6O/c25-23(26,27)16-6-1-4-14(12-16)18-8-9-19-20(33-18)36(11-3-10-31-19)21(37)32-17-7-2-5-15(13-17)22(34-35-22)24(28,29)30/h1-2,4-9,12-13,31,34-35H,3,10-11H2,(H,32,37)
InChIKeySZHPZCBYXFNDRN-UHFFFAOYSA-N
MW522.45 g/mol
LogP5.44
Rot. Bonds3

About N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118133066) has the molecular formula C24H20F6N6O and a molecular weight of 522.45 g/mol. Its IUPAC name is N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118133066
Molecular FormulaC24H20F6N6O
Molecular Weight522.45 g/mol
Exact Mass522.16
IUPAC NameN-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1cccc(C2(C(F)(F)F)NN2)c1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C24H20F6N6O/c25-23(26,27)16-6-1-4-14(12-16)18-8-9-19-20(33-18)36(11-3-10-31-19)21(37)32-17-7-2-5-15(13-17)22(34-35-22)24(28,29)30/h1-2,4-9,12-13,31,34-35H,3,10-11H2,(H,32,37)
InChIKeySZHPZCBYXFNDRN-UHFFFAOYSA-N
XLogP5.44
TPSA101.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118133066) is N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is O=C(Nc1cccc(C2(C(F)(F)F)NN2)c1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is SZHPZCBYXFNDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O/c25-23(26,27)16-6-1-4-14(12-16)18-8-9-19-20(33-18)36(11-3-10-31-19)21(37)32-17-7-2-5-15(13-17)22(34-35-22)24(28,29)30/h1-2,4-9,12-13,31,34-35H,3,10-11H2,(H,32,37).
What are the key properties of N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 522.45 g/mol, XLogP of 5.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118133066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).