methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate

C23H19FN4O3 — CID 67617457

IUPACmethyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H19FN4O3/c1-31-23(30)15-9-6-12-26-18(15)13-28-19-11-5-3-8-16(19)20(27-21(25)22(28)29)14-7-2-4-10-17(14)24/h2-12,21H,13,25H2,1H3/t21-/m0/s1
InChIKeyQZDRPSSESYKDGL-NRFANRHFSA-N
MW418.43 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate

methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 67617457) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID67617457
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Namemethyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H19FN4O3/c1-31-23(30)15-9-6-12-26-18(15)13-28-19-11-5-3-8-16(19)20(27-21(25)22(28)29)14-7-2-4-10-17(14)24/h2-12,21H,13,25H2,1H3/t21-/m0/s1
InChIKeyQZDRPSSESYKDGL-NRFANRHFSA-N
XLogP2.68
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate (CID 67617457) is methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is QZDRPSSESYKDGL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-31-23(30)15-9-6-12-26-18(15)13-28-19-11-5-3-8-16(19)20(27-21(25)22(28)29)14-7-2-4-10-17(14)24/h2-12,21H,13,25H2,1H3/t21-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate?
methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 67617457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).