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]-2-methoxyacetamide

C21H29F2N5O2 — CID 45186789

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]-2-methoxyacetamide
SMILESCOCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C21H29F2N5O2/c1-14(2)10-18(24-20(29)13-30-3)21-26-25-19-6-7-27(8-9-28(19)21)12-15-4-5-16(22)11-17(15)23/h4-5,11,14,18H,6-10,12-13H2,1-3H3,(H,24,29)
InChIKeyCYQKTLSKGOZHRZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.46
Rot. Bonds8

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]-2-methoxyacetamide

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]-2-methoxyacetamide (PubChem CID 45186789) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 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]-2-methoxyacetamide.

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]-2-methoxyacetamide
PubChem CID45186789
Molecular FormulaC21H29F2N5O2
Molecular Weight421.49 g/mol
Exact Mass421.23
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]-2-methoxyacetamide
SMILESCOCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C21H29F2N5O2/c1-14(2)10-18(24-20(29)13-30-3)21-26-25-19-6-7-27(8-9-28(19)21)12-15-4-5-16(22)11-17(15)23/h4-5,11,14,18H,6-10,12-13H2,1-3H3,(H,24,29)
InChIKeyCYQKTLSKGOZHRZ-UHFFFAOYSA-N
XLogP2.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-2-methoxyacetamide 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]-2-methoxyacetamide?
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]-2-methoxyacetamide (CID 45186789) 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]-2-methoxyacetamide.
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]-2-methoxyacetamide?
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]-2-methoxyacetamide is COCC(=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]-2-methoxyacetamide?
The InChIKey is CYQKTLSKGOZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c1-14(2)10-18(24-20(29)13-30-3)21-26-25-19-6-7-27(8-9-28(19)21)12-15-4-5-16(22)11-17(15)23/h4-5,11,14,18H,6-10,12-13H2,1-3H3,(H,24,29).
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]-2-methoxyacetamide?
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]-2-methoxyacetamide has a molecular weight of 421.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methoxyacetamide is sourced from PubChem (CID 45186789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).