(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C24H30N2O2S — CID 92704586

IUPAC(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)[C@H]1c1cccs1
InChIInChI=1S/C24H30N2O2S/c1-17(2)16-26-22(20-12-9-15-29-20)21(18-10-5-6-11-19(18)23(26)27)24(28)25-13-7-3-4-8-14-25/h5-6,9-12,15,17,21-22H,3-4,7-8,13-14,16H2,1-2H3/t21-,22-/m1/s1
InChIKeyXDWKMEUHPTXFMS-FGZHOGPDSA-N
MW410.58 g/mol
LogP5.09
Rot. Bonds4

About (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 92704586) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID92704586
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)[C@H]1c1cccs1
InChIInChI=1S/C24H30N2O2S/c1-17(2)16-26-22(20-12-9-15-29-20)21(18-10-5-6-11-19(18)23(26)27)24(28)25-13-7-3-4-8-14-25/h5-6,9-12,15,17,21-22H,3-4,7-8,13-14,16H2,1-2H3/t21-,22-/m1/s1
InChIKeyXDWKMEUHPTXFMS-FGZHOGPDSA-N
XLogP5.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 92704586) is (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCCCCC2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is XDWKMEUHPTXFMS-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-17(2)16-26-22(20-12-9-15-29-20)21(18-10-5-6-11-19(18)23(26)27)24(28)25-13-7-3-4-8-14-25/h5-6,9-12,15,17,21-22H,3-4,7-8,13-14,16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 410.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92704586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).