3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one

C20H16FN3OS — CID 19081210

IUPAC3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2F)c2ccccc2N(Cc2ccsc2)C1=O
InChIInChI=1S/C20H16FN3OS/c21-16-7-3-1-5-14(16)18-15-6-2-4-8-17(15)24(20(25)19(22)23-18)11-13-9-10-26-12-13/h1-10,12,19H,11,22H2
InChIKeyRNLDOPDKUSATRR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.56
Rot. Bonds3

About 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one

3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 19081210) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID19081210
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2F)c2ccccc2N(Cc2ccsc2)C1=O
InChIInChI=1S/C20H16FN3OS/c21-16-7-3-1-5-14(16)18-15-6-2-4-8-17(15)24(20(25)19(22)23-18)11-13-9-10-26-12-13/h1-10,12,19H,11,22H2
InChIKeyRNLDOPDKUSATRR-UHFFFAOYSA-N
XLogP3.56
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 19081210) is 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2F)c2ccccc2N(Cc2ccsc2)C1=O.
What is the InChIKey of 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is RNLDOPDKUSATRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c21-16-7-3-1-5-14(16)18-15-6-2-4-8-17(15)24(20(25)19(22)23-18)11-13-9-10-26-12-13/h1-10,12,19H,11,22H2.
What are the key properties of 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 19081210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).