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

C25H28ClFN4O3 — CID 55539465

IUPAC3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OCC
InChIInChI=1S/C25H28ClFN4O3/c1-3-12-34-23-18(26)13-17(15-21(23)33-4-2)25(32)28-20-14-16(9-10-19(20)27)24-30-29-22-8-6-5-7-11-31(22)24/h9-10,13-15H,3-8,11-12H2,1-2H3,(H,28,32)
InChIKeyJOTLAGVLBAZBPN-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.90
Rot. Bonds8

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

3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide (PubChem CID 55539465) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide
PubChem CID55539465
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OCC
InChIInChI=1S/C25H28ClFN4O3/c1-3-12-34-23-18(26)13-17(15-21(23)33-4-2)25(32)28-20-14-16(9-10-19(20)27)24-30-29-22-8-6-5-7-11-31(22)24/h9-10,13-15H,3-8,11-12H2,1-2H3,(H,28,32)
InChIKeyJOTLAGVLBAZBPN-UHFFFAOYSA-N
XLogP5.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489212
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
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
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 35012646
3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
CID 30603699
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
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
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-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-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-(5-acetamido-2-fluorophenyl)-4-butoxy-3-chloro-5-ethoxybenzamide
CID 55551104
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide?
The IUPAC name of 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide (CID 55539465) is 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide.
What is the SMILES notation for 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide?
The canonical SMILES for 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OCC.
What is the InChIKey of 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide?
The InChIKey is JOTLAGVLBAZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-3-12-34-23-18(26)13-17(15-21(23)33-4-2)25(32)28-20-14-16(9-10-19(20)27)24-30-29-22-8-6-5-7-11-31(22)24/h9-10,13-15H,3-8,11-12H2,1-2H3,(H,28,32).
What are the key properties of 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide?
3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide has a molecular weight of 486.98 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide is sourced from PubChem (CID 55539465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).