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

C25H25FN6O2 — CID 37178415

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)cnc12
InChIInChI=1S/C25H25FN6O2/c1-16-6-5-7-18-23(16)27-15-31(25(18)34)13-11-22(33)28-17-9-10-20(26)19(14-17)24-30-29-21-8-3-2-4-12-32(21)24/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H,28,33)
InChIKeyRBSDGXNVLQGOFC-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.86
Rot. Bonds5

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide (PubChem CID 37178415) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
PubChem CID37178415
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)cnc12
InChIInChI=1S/C25H25FN6O2/c1-16-6-5-7-18-23(16)27-15-31(25(18)34)13-11-22(33)28-17-9-10-20(26)19(14-17)24-30-29-21-8-3-2-4-12-32(21)24/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H,28,33)
InChIKeyRBSDGXNVLQGOFC-UHFFFAOYSA-N
XLogP3.86
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide (CID 37178415) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide.
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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide is Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)cnc12.
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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
The InChIKey is RBSDGXNVLQGOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-16-6-5-7-18-23(16)27-15-31(25(18)34)13-11-22(33)28-17-9-10-20(26)19(14-17)24-30-29-21-8-3-2-4-12-32(21)24/h5-7,9-10,14-15H,2-4,8,11-13H2,1H3,(H,28,33).
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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide has a molecular weight of 460.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 37178415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).