(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine

C21H19ClN4O — CID 67062725

IUPAC(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN4O/c22-19-4-2-1-3-15(19)10-18(23)13-25-21-11-20(26-27-21)16-5-6-17-12-24-8-7-14(17)9-16/h1-9,11-12,18,25H,10,13,23H2/t18-/m1/s1
InChIKeyPASAGZQIQSAZQX-GOSISDBHSA-N
MW378.86 g/mol
LogP4.53
Rot. Bonds6

About (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine

(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine (PubChem CID 67062725) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
PubChem CID67062725
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN4O/c22-19-4-2-1-3-15(19)10-18(23)13-25-21-11-20(26-27-21)16-5-6-17-12-24-8-7-14(17)9-16/h1-9,11-12,18,25H,10,13,23H2/t18-/m1/s1
InChIKeyPASAGZQIQSAZQX-GOSISDBHSA-N
XLogP4.53
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine?
The IUPAC name of (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine (CID 67062725) is (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine.
What is the SMILES notation for (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine?
The canonical SMILES for (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine is N[C@@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccccc1Cl.
What is the InChIKey of (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine?
The InChIKey is PASAGZQIQSAZQX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-19-4-2-1-3-15(19)10-18(23)13-25-21-11-20(26-27-21)16-5-6-17-12-24-8-7-14(17)9-16/h1-9,11-12,18,25H,10,13,23H2/t18-/m1/s1.
What are the key properties of (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine?
(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine has a molecular weight of 378.86 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine is sourced from PubChem (CID 67062725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).