7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H18ClF3N6O — CID 18548877

IUPAC7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ncnc3CNC3CC3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIInChI=1S/C22H18ClF3N6O/c23-16-8-19-18(7-15(16)22(24,25)26)31-21(33)9-17(30-19)12-2-1-3-14(6-12)32-20(28-11-29-32)10-27-13-4-5-13/h1-3,6-8,11,13,27H,4-5,9-10H2,(H,31,33)
InChIKeyCKYFLHSFEILNMK-UHFFFAOYSA-N
MW474.87 g/mol
LogP4.65
Rot. Bonds5

About 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18548877) has the molecular formula C22H18ClF3N6O and a molecular weight of 474.87 g/mol. Its IUPAC name is 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18548877
Molecular FormulaC22H18ClF3N6O
Molecular Weight474.87 g/mol
Exact Mass474.12
IUPAC Name7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ncnc3CNC3CC3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIInChI=1S/C22H18ClF3N6O/c23-16-8-19-18(7-15(16)22(24,25)26)31-21(33)9-17(30-19)12-2-1-3-14(6-12)32-20(28-11-29-32)10-27-13-4-5-13/h1-3,6-8,11,13,27H,4-5,9-10H2,(H,31,33)
InChIKeyCKYFLHSFEILNMK-UHFFFAOYSA-N
XLogP4.65
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18548877) is 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ncnc3CNC3CC3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1.
What is the InChIKey of 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is CKYFLHSFEILNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O/c23-16-8-19-18(7-15(16)22(24,25)26)31-21(33)9-17(30-19)12-2-1-3-14(6-12)32-20(28-11-29-32)10-27-13-4-5-13/h1-3,6-8,11,13,27H,4-5,9-10H2,(H,31,33).
What are the key properties of 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 474.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-[5-[(cyclopropylamino)methyl]-1,2,4-triazol-1-yl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18548877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).