4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C27H32FN5O2 — CID 55625480

IUPAC4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCC1CN(Cc2ccc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)cc2)CC(C)O1
InChIInChI=1S/C27H32FN5O2/c1-18-15-32(16-19(2)35-18)17-20-7-9-21(10-8-20)27(34)29-24-14-22(11-12-23(24)28)26-31-30-25-6-4-3-5-13-33(25)26/h7-12,14,18-19H,3-6,13,15-17H2,1-2H3,(H,29,34)
InChIKeyHAGDHPIOAHTPRO-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.67
Rot. Bonds5

About 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 55625480) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID55625480
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCC1CN(Cc2ccc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)cc2)CC(C)O1
InChIInChI=1S/C27H32FN5O2/c1-18-15-32(16-19(2)35-18)17-20-7-9-21(10-8-20)27(34)29-24-14-22(11-12-23(24)28)26-31-30-25-6-4-3-5-13-33(25)26/h7-12,14,18-19H,3-6,13,15-17H2,1-2H3,(H,29,34)
InChIKeyHAGDHPIOAHTPRO-UHFFFAOYSA-N
XLogP4.67
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide with MolForge

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Related Compounds

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55548768
5-chloro-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55539401
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
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
5-(tert-butylsulfamoyl)-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 55668367
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 55549074
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55549495
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
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
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
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 55625480) is 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is CC1CN(Cc2ccc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)cc2)CC(C)O1.
What is the InChIKey of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is HAGDHPIOAHTPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-18-15-32(16-19(2)35-18)17-20-7-9-21(10-8-20)27(34)29-24-14-22(11-12-23(24)28)26-31-30-25-6-4-3-5-13-33(25)26/h7-12,14,18-19H,3-6,13,15-17H2,1-2H3,(H,29,34).
What are the key properties of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 477.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 55625480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).