[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone

C23H23ClFN5O — CID 11442019

IUPAC[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIInChI=1S/C23H23ClFN5O/c1-28-13-17-11-18(24)5-6-20(17)30-21(14-28)26-27-22(30)15-7-9-29(10-8-15)23(31)16-3-2-4-19(25)12-16/h2-6,11-12,15H,7-10,13-14H2,1H3
InChIKeyNBNGJKUNWJBONP-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.03
Rot. Bonds2

About [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone

[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 11442019) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID11442019
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIInChI=1S/C23H23ClFN5O/c1-28-13-17-11-18(24)5-6-20(17)30-21(14-28)26-27-22(30)15-7-9-29(10-8-15)23(31)16-3-2-4-19(25)12-16/h2-6,11-12,15H,7-10,13-14H2,1H3
InChIKeyNBNGJKUNWJBONP-UHFFFAOYSA-N
XLogP4.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone (CID 11442019) is [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(C(=O)c3cccc(F)c3)CC2)C1.
What is the InChIKey of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is NBNGJKUNWJBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-28-13-17-11-18(24)5-6-20(17)30-21(14-28)26-27-22(30)15-7-9-29(10-8-15)23(31)16-3-2-4-19(25)12-16/h2-6,11-12,15H,7-10,13-14H2,1H3.
What are the key properties of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 439.92 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11442019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).