4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile

C25H18ClN3O2 — CID 160666048

IUPAC4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CCCC5)C4)ccnc2c1
InChIInChI=1S/C25H18ClN3O2/c26-16-10-15-11-23(25-19-3-1-2-4-21(19)29-31-25)30-24(15)20(12-16)17-7-8-28-22-9-14(13-27)5-6-18(17)22/h5-10,12,23H,1-4,11H2/t23-/m1/s1
InChIKeyRMHURKFYLDHPQC-HSZRJFAPSA-N
MW427.89 g/mol
LogP5.97
Rot. Bonds2

About 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile

4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile (PubChem CID 160666048) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile
PubChem CID160666048
Molecular FormulaC25H18ClN3O2
Molecular Weight427.89 g/mol
Exact Mass427.11
IUPAC Name4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CCCC5)C4)ccnc2c1
InChIInChI=1S/C25H18ClN3O2/c26-16-10-15-11-23(25-19-3-1-2-4-21(19)29-31-25)30-24(15)20(12-16)17-7-8-28-22-9-14(13-27)5-6-18(17)22/h5-10,12,23H,1-4,11H2/t23-/m1/s1
InChIKeyRMHURKFYLDHPQC-HSZRJFAPSA-N
XLogP5.97
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile?
The IUPAC name of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile (CID 160666048) is 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile.
What is the SMILES notation for 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile?
The canonical SMILES for 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile is N#Cc1ccc2c(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CCCC5)C4)ccnc2c1.
What is the InChIKey of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile?
The InChIKey is RMHURKFYLDHPQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c26-16-10-15-11-23(25-19-3-1-2-4-21(19)29-31-25)30-24(15)20(12-16)17-7-8-28-22-9-14(13-27)5-6-18(17)22/h5-10,12,23H,1-4,11H2/t23-/m1/s1.
What are the key properties of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile?
4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile has a molecular weight of 427.89 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile is sourced from PubChem (CID 160666048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).