(1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

C15H20FN7O — CID 131685202

IUPAC(1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESCc1cnnn1Cc1nnc2n1CCCN(C(=O)C1(F)CCC1)C2
InChIInChI=1S/C15H20FN7O/c1-11-8-17-20-23(11)10-13-19-18-12-9-21(6-3-7-22(12)13)14(24)15(16)4-2-5-15/h8H,2-7,9-10H2,1H3
InChIKeyHUECPJDPXQPANK-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.85
Rot. Bonds3

About (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

(1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (PubChem CID 131685202) has the molecular formula C15H20FN7O and a molecular weight of 333.37 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
PubChem CID131685202
Molecular FormulaC15H20FN7O
Molecular Weight333.37 g/mol
Exact Mass333.17
IUPAC Name(1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESCc1cnnn1Cc1nnc2n1CCCN(C(=O)C1(F)CCC1)C2
InChIInChI=1S/C15H20FN7O/c1-11-8-17-20-23(11)10-13-19-18-12-9-21(6-3-7-22(12)13)14(24)15(16)4-2-5-15/h8H,2-7,9-10H2,1H3
InChIKeyHUECPJDPXQPANK-UHFFFAOYSA-N
XLogP0.85
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (CID 131685202) is (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is Cc1cnnn1Cc1nnc2n1CCCN(C(=O)C1(F)CCC1)C2.
What is the InChIKey of (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The InChIKey is HUECPJDPXQPANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN7O/c1-11-8-17-20-23(11)10-13-19-18-12-9-21(6-3-7-22(12)13)14(24)15(16)4-2-5-15/h8H,2-7,9-10H2,1H3.
What are the key properties of (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
(1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone has a molecular weight of 333.37 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[3-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 131685202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).