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

C25H24FN5O2 — CID 37178323

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)c(C)nc2c1
InChIInChI=1S/C25H24FN5O2/c1-15-19(12-16-7-9-18(33-2)14-22(16)27-15)25(32)28-17-8-10-21(26)20(13-17)24-30-29-23-6-4-3-5-11-31(23)24/h7-10,12-14H,3-6,11H2,1-2H3,(H,28,32)
InChIKeyURIPBUZTRONMSQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.93
Rot. Bonds4

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide (PubChem CID 37178323) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide
PubChem CID37178323
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)c(C)nc2c1
InChIInChI=1S/C25H24FN5O2/c1-15-19(12-16-7-9-18(33-2)14-22(16)27-15)25(32)28-17-8-10-21(26)20(13-17)24-30-29-23-6-4-3-5-11-31(23)24/h7-10,12-14H,3-6,11H2,1-2H3,(H,28,32)
InChIKeyURIPBUZTRONMSQ-UHFFFAOYSA-N
XLogP4.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 46529904
5-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120641130
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46559169
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 37178037
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
N-(3,5-difluorophenyl)-7-methoxy-2-methylquinoline-3-carboxamide
CID 34319138

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide (CID 37178323) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide is COc1ccc2cc(C(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)c(C)nc2c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide?
The InChIKey is URIPBUZTRONMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-19(12-16-7-9-18(33-2)14-22(16)27-15)25(32)28-17-8-10-21(26)20(13-17)24-30-29-23-6-4-3-5-11-31(23)24/h7-10,12-14H,3-6,11H2,1-2H3,(H,28,32).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 37178323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).