(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C32H31N3O6 — CID 98249210

IUPAC(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2
InChIInChI=1S/C32H31N3O6/c1-18-13-23(33-30-26(39-3)10-9-25(38-2)29(18)30)19-14-20-17-35(11-12-41-31(20)27(15-19)40-4)28(36)16-24-21-7-5-6-8-22(21)32(37)34-24/h5-10,13-15,24H,11-12,16-17H2,1-4H3,(H,34,37)/t24-/m0/s1
InChIKeyGCUPMUMAROZWHJ-DEOSSOPVSA-N
MW553.62 g/mol
LogP4.83
Rot. Bonds6

About (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 98249210) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID98249210
Molecular FormulaC32H31N3O6
Molecular Weight553.62 g/mol
Exact Mass553.22
IUPAC Name(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2
InChIInChI=1S/C32H31N3O6/c1-18-13-23(33-30-26(39-3)10-9-25(38-2)29(18)30)19-14-20-17-35(11-12-41-31(20)27(15-19)40-4)28(36)16-24-21-7-5-6-8-22(21)32(37)34-24/h5-10,13-15,24H,11-12,16-17H2,1-4H3,(H,34,37)/t24-/m0/s1
InChIKeyGCUPMUMAROZWHJ-DEOSSOPVSA-N
XLogP4.83
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 98249210) is (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2.
What is the InChIKey of (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is GCUPMUMAROZWHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-18-13-23(33-30-26(39-3)10-9-25(38-2)29(18)30)19-14-20-17-35(11-12-41-31(20)27(15-19)40-4)28(36)16-24-21-7-5-6-8-22(21)32(37)34-24/h5-10,13-15,24H,11-12,16-17H2,1-4H3,(H,34,37)/t24-/m0/s1.
What are the key properties of (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 553.62 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 98249210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).