(Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one

C16H17FN4O — CID 26355655

IUPAC(Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one
SMILESCc1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2
InChIInChI=1S/C16H17FN4O/c1-12-18-19-15-7-8-20(9-10-21(12)15)16(22)14(17)11-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b14-11-
InChIKeyBKIZODXYPJYMQC-KAMYIIQDSA-N
MW300.34 g/mol
LogP1.98
Rot. Bonds2

About (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one

(Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one (PubChem CID 26355655) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one
PubChem CID26355655
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name(Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one
SMILESCc1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2
InChIInChI=1S/C16H17FN4O/c1-12-18-19-15-7-8-20(9-10-21(12)15)16(22)14(17)11-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b14-11-
InChIKeyBKIZODXYPJYMQC-KAMYIIQDSA-N
XLogP1.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one (CID 26355655) is (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one is Cc1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2.
What is the InChIKey of (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one?
The InChIKey is BKIZODXYPJYMQC-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-12-18-19-15-7-8-20(9-10-21(12)15)16(22)14(17)11-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b14-11-.
What are the key properties of (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one?
(Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one has a molecular weight of 300.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 26355655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).