2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide

C28H28FN5O — CID 19766227

IUPAC2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
SMILESCN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H28FN5O/c1-34-19(17-33-28(35)24(30)14-18-15-31-25-12-6-3-8-20(18)25)16-32-27(21-9-2-5-11-23(21)29)22-10-4-7-13-26(22)34/h2-13,15,19,24,31H,14,16-17,30H2,1H3,(H,33,35)
InChIKeyDAMOODMUQPJMGU-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.65
Rot. Bonds6

About 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide

2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 19766227) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID19766227
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
SMILESCN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H28FN5O/c1-34-19(17-33-28(35)24(30)14-18-15-31-25-12-6-3-8-20(18)25)16-32-27(21-9-2-5-11-23(21)29)22-10-4-7-13-26(22)34/h2-13,15,19,24,31H,14,16-17,30H2,1H3,(H,33,35)
InChIKeyDAMOODMUQPJMGU-UHFFFAOYSA-N
XLogP3.65
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide (CID 19766227) is 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide is CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is DAMOODMUQPJMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-34-19(17-33-28(35)24(30)14-18-15-31-25-12-6-3-8-20(18)25)16-32-27(21-9-2-5-11-23(21)29)22-10-4-7-13-26(22)34/h2-13,15,19,24,31H,14,16-17,30H2,1H3,(H,33,35).
What are the key properties of 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 469.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 19766227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).