N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride

C18H24Cl2FN5O2 — CID 119841733

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)C1COCCN1
InChIInChI=1S/C18H22FN5O2.2ClH/c19-13-6-5-12(17-23-22-16-4-2-1-3-8-24(16)17)10-14(13)21-18(25)15-11-26-9-7-20-15;;/h5-6,10,15,20H,1-4,7-9,11H2,(H,21,25);2*1H
InChIKeyLLAZJYDJYHVWOU-UHFFFAOYSA-N
MW432.33 g/mol
LogP2.58
Rot. Bonds3

About N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride (PubChem CID 119841733) has the molecular formula C18H24Cl2FN5O2 and a molecular weight of 432.33 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride
PubChem CID119841733
Molecular FormulaC18H24Cl2FN5O2
Molecular Weight432.33 g/mol
Exact Mass431.13
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)C1COCCN1
InChIInChI=1S/C18H22FN5O2.2ClH/c19-13-6-5-12(17-23-22-16-4-2-1-3-8-24(16)17)10-14(13)21-18(25)15-11-26-9-7-20-15;;/h5-6,10,15,20H,1-4,7-9,11H2,(H,21,25);2*1H
InChIKeyLLAZJYDJYHVWOU-UHFFFAOYSA-N
XLogP2.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120641113
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55550669
1-(2,2-dimethylpropanoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 56573136
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
3-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55608245
1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55870584
N-(2-fluoro-5-methoxyphenyl)morpholine-3-carboxamide;hydrochloride
CID 119788904
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride (CID 119841733) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)C1COCCN1.
What is the InChIKey of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride?
The InChIKey is LLAZJYDJYHVWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2.2ClH/c19-13-6-5-12(17-23-22-16-4-2-1-3-8-24(16)17)10-14(13)21-18(25)15-11-26-9-7-20-15;;/h5-6,10,15,20H,1-4,7-9,11H2,(H,21,25);2*1H.
What are the key properties of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride has a molecular weight of 432.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119841733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).