6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine

C23H15Cl2N3O — CID 121264303

IUPAC6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc([C@H](Nc2nc3ccc(Cl)cc3o2)c2cc3ccccc3cn2)cc1
InChIInChI=1S/C23H15Cl2N3O/c24-17-7-5-14(6-8-17)22(20-11-15-3-1-2-4-16(15)13-26-20)28-23-27-19-10-9-18(25)12-21(19)29-23/h1-13,22H,(H,27,28)/t22-/m0/s1
InChIKeyOWDOEXHXDCZVOM-QFIPXVFZSA-N
MW420.30 g/mol
LogP6.88
Rot. Bonds4

About 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine

6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine (PubChem CID 121264303) has the molecular formula C23H15Cl2N3O and a molecular weight of 420.30 g/mol. Its IUPAC name is 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine
PubChem CID121264303
Molecular FormulaC23H15Cl2N3O
Molecular Weight420.30 g/mol
Exact Mass419.06
IUPAC Name6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc([C@H](Nc2nc3ccc(Cl)cc3o2)c2cc3ccccc3cn2)cc1
InChIInChI=1S/C23H15Cl2N3O/c24-17-7-5-14(6-8-17)22(20-11-15-3-1-2-4-16(15)13-26-20)28-23-27-19-10-9-18(25)12-21(19)29-23/h1-13,22H,(H,27,28)/t22-/m0/s1
InChIKeyOWDOEXHXDCZVOM-QFIPXVFZSA-N
XLogP6.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine (CID 121264303) is 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine is Clc1ccc([C@H](Nc2nc3ccc(Cl)cc3o2)c2cc3ccccc3cn2)cc1.
What is the InChIKey of 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
The InChIKey is OWDOEXHXDCZVOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H15Cl2N3O/c24-17-7-5-14(6-8-17)22(20-11-15-3-1-2-4-16(15)13-26-20)28-23-27-19-10-9-18(25)12-21(19)29-23/h1-13,22H,(H,27,28)/t22-/m0/s1.
What are the key properties of 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine?
6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine has a molecular weight of 420.30 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(S)-(4-chlorophenyl)-isoquinolin-3-ylmethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 121264303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).