N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

C20H27F2N5O — CID 45208966

IUPACN-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C20H27F2N5O/c1-13(2)10-18(23-14(3)28)20-25-24-19-6-7-26(8-9-27(19)20)12-15-4-5-16(21)11-17(15)22/h4-5,11,13,18H,6-10,12H2,1-3H3,(H,23,28)
InChIKeyTZMUMDANZYWFNJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.84
Rot. Bonds6

About N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (PubChem CID 45208966) has the molecular formula C20H27F2N5O and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.

Molecular Properties

Compound NameN-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
PubChem CID45208966
Molecular FormulaC20H27F2N5O
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC NameN-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C20H27F2N5O/c1-13(2)10-18(23-14(3)28)20-25-24-19-6-7-26(8-9-27(19)20)12-15-4-5-16(21)11-17(15)22/h4-5,11,13,18H,6-10,12H2,1-3H3,(H,23,28)
InChIKeyTZMUMDANZYWFNJ-UHFFFAOYSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The IUPAC name of N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (CID 45208966) is N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.
What is the SMILES notation for N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The canonical SMILES for N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is CC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2.
What is the InChIKey of N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The InChIKey is TZMUMDANZYWFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O/c1-13(2)10-18(23-14(3)28)20-25-24-19-6-7-26(8-9-27(19)20)12-15-4-5-16(21)11-17(15)22/h4-5,11,13,18H,6-10,12H2,1-3H3,(H,23,28).
What are the key properties of N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is sourced from PubChem (CID 45208966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).