N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide

C22H28FN5O — CID 45165730

IUPACN-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CC=CCC1)CC2)c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c23-19-8-6-18(7-9-19)22(29)24-12-10-20-25-26-21-11-13-27(14-15-28(20)21)16-17-4-2-1-3-5-17/h1-2,6-9,17H,3-5,10-16H2,(H,24,29)
InChIKeyWTHHUTIYDLNHIT-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.60
Rot. Bonds6

About N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide

N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide (PubChem CID 45165730) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
PubChem CID45165730
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC NameN-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CC=CCC1)CC2)c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c23-19-8-6-18(7-9-19)22(29)24-12-10-20-25-26-21-11-13-27(14-15-28(20)21)16-17-4-2-1-3-5-17/h1-2,6-9,17H,3-5,10-16H2,(H,24,29)
InChIKeyWTHHUTIYDLNHIT-UHFFFAOYSA-N
XLogP2.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide (CID 45165730) is N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide is O=C(NCCc1nnc2n1CCN(CC1CC=CCC1)CC2)c1ccc(F)cc1.
What is the InChIKey of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
The InChIKey is WTHHUTIYDLNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-19-8-6-18(7-9-19)22(29)24-12-10-20-25-26-21-11-13-27(14-15-28(20)21)16-17-4-2-1-3-5-17/h1-2,6-9,17H,3-5,10-16H2,(H,24,29).
What are the key properties of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide has a molecular weight of 397.50 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 45165730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).