N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide

C18H23FN4O3S — CID 91922694

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide
SMILESO=c1n(CC2CC2)nc2n1CCC(NS(=O)(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C18H23FN4O3S/c19-16-4-2-1-3-14(16)12-27(25,26)21-15-7-8-17-20-23(11-13-5-6-13)18(24)22(17)10-9-15/h1-4,13,15,21H,5-12H2
InChIKeyZNXUFFXKTOYCIK-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.42
Rot. Bonds6

About N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 91922694) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID91922694
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide
SMILESO=c1n(CC2CC2)nc2n1CCC(NS(=O)(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C18H23FN4O3S/c19-16-4-2-1-3-14(16)12-27(25,26)21-15-7-8-17-20-23(11-13-5-6-13)18(24)22(17)10-9-15/h1-4,13,15,21H,5-12H2
InChIKeyZNXUFFXKTOYCIK-UHFFFAOYSA-N
XLogP1.42
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide (CID 91922694) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide is O=c1n(CC2CC2)nc2n1CCC(NS(=O)(=O)Cc1ccccc1F)CC2.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is ZNXUFFXKTOYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c19-16-4-2-1-3-14(16)12-27(25,26)21-15-7-8-17-20-23(11-13-5-6-13)18(24)22(17)10-9-15/h1-4,13,15,21H,5-12H2.
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 91922694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).