N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide

C23H22FN3OS — CID 73349647

IUPACN-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide
SMILESCN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CCNC(=O)c1ccsc1
InChIInChI=1S/C23H22FN3OS/c1-27-17(10-12-25-23(28)16-11-13-29-15-16)14-26-22(18-6-2-4-8-20(18)24)19-7-3-5-9-21(19)27/h2-9,11,13,15,17H,10,12,14H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyAVUSYTRJVKZPGP-QGZVFWFLSA-N
MW407.51 g/mol
LogP4.36
Rot. Bonds5

About N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide

N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide (PubChem CID 73349647) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide
PubChem CID73349647
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC NameN-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide
SMILESCN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CCNC(=O)c1ccsc1
InChIInChI=1S/C23H22FN3OS/c1-27-17(10-12-25-23(28)16-11-13-29-15-16)14-26-22(18-6-2-4-8-20(18)24)19-7-3-5-9-21(19)27/h2-9,11,13,15,17H,10,12,14H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyAVUSYTRJVKZPGP-QGZVFWFLSA-N
XLogP4.36
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide (CID 73349647) is N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide is CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CCNC(=O)c1ccsc1.
What is the InChIKey of N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide?
The InChIKey is AVUSYTRJVKZPGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-27-17(10-12-25-23(28)16-11-13-29-15-16)14-26-22(18-6-2-4-8-20(18)24)19-7-3-5-9-21(19)27/h2-9,11,13,15,17H,10,12,14H2,1H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide?
N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 73349647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).