N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

C19H28FN5O3S — CID 45212831

IUPACN-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCOc1ccc(F)c(CN2CCc3nnc(C(NS(C)(=O)=O)C(C)C)n3CC2)c1
InChIInChI=1S/C19H28FN5O3S/c1-13(2)18(23-29(4,26)27)19-22-21-17-7-8-24(9-10-25(17)19)12-14-11-15(28-3)5-6-16(14)20/h5-6,11,13,18,23H,7-10,12H2,1-4H3
InChIKeyBACFPSIJHDFYFN-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.73
Rot. Bonds7

About N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 45212831) has the molecular formula C19H28FN5O3S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
PubChem CID45212831
Molecular FormulaC19H28FN5O3S
Molecular Weight425.53 g/mol
Exact Mass425.19
IUPAC NameN-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCOc1ccc(F)c(CN2CCc3nnc(C(NS(C)(=O)=O)C(C)C)n3CC2)c1
InChIInChI=1S/C19H28FN5O3S/c1-13(2)18(23-29(4,26)27)19-22-21-17-7-8-24(9-10-25(17)19)12-14-11-15(28-3)5-6-16(14)20/h5-6,11,13,18,23H,7-10,12H2,1-4H3
InChIKeyBACFPSIJHDFYFN-UHFFFAOYSA-N
XLogP1.73
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide with MolForge

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Related Compounds

N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451719
N-[1-[7-[(2-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167010
N-[(1R)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451721
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45231069
N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 42481624
N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45220615
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
CID 45170054
N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45194271
N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 28957624
N-[1-[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 126465436
N-[2-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 126465828
N-[(2-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 45212831) is N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is COc1ccc(F)c(CN2CCc3nnc(C(NS(C)(=O)=O)C(C)C)n3CC2)c1.
What is the InChIKey of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The InChIKey is BACFPSIJHDFYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O3S/c1-13(2)18(23-29(4,26)27)19-22-21-17-7-8-24(9-10-25(17)19)12-14-11-15(28-3)5-6-16(14)20/h5-6,11,13,18,23H,7-10,12H2,1-4H3.
What are the key properties of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide has a molecular weight of 425.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 45212831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).