5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

C22H24FN3O — CID 13450660

IUPAC5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C1CCN(C)CC1
InChIInChI=1S/C22H24FN3O/c1-15-7-8-20-18(13-15)22(17-5-3-4-6-19(17)23)24-14-21(27)26(20)16-9-11-25(2)12-10-16/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyMAOIRTMGZNFZEQ-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.41
Rot. Bonds2

About 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 13450660) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID13450660
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C1CCN(C)CC1
InChIInChI=1S/C22H24FN3O/c1-15-7-8-20-18(13-15)22(17-5-3-4-6-19(17)23)24-14-21(27)26(20)16-9-11-25(2)12-10-16/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyMAOIRTMGZNFZEQ-UHFFFAOYSA-N
XLogP3.41
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (CID 13450660) is 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C1CCN(C)CC1.
What is the InChIKey of 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is MAOIRTMGZNFZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-15-7-8-20-18(13-15)22(17-5-3-4-6-19(17)23)24-14-21(27)26(20)16-9-11-25(2)12-10-16/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 365.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-7-methyl-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).