(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C26H25N3O5 — CID 42341014

IUPAC(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C[C@@H]2NC(=O)c4ccccc42)C3)n1
InChIInChI=1S/C26H25N3O5/c1-32-22-13-16(20-8-5-9-23(27-20)33-2)12-17-15-29(10-11-34-25(17)22)24(30)14-21-18-6-3-4-7-19(18)26(31)28-21/h3-9,12-13,21H,10-11,14-15H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyXDGFDRMUXRBHBL-NRFANRHFSA-N
MW459.50 g/mol
LogP3.36
Rot. Bonds5

About (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 42341014) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID42341014
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C[C@@H]2NC(=O)c4ccccc42)C3)n1
InChIInChI=1S/C26H25N3O5/c1-32-22-13-16(20-8-5-9-23(27-20)33-2)12-17-15-29(10-11-34-25(17)22)24(30)14-21-18-6-3-4-7-19(18)26(31)28-21/h3-9,12-13,21H,10-11,14-15H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyXDGFDRMUXRBHBL-NRFANRHFSA-N
XLogP3.36
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

(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
9-methoxy-7-(6-methoxy-2-pyridinyl)-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42275217
4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42430049
4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42166326
1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 42319295
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56703129
3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
CID 169411144
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 42212109
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 42340976

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 42341014) is (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-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-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C[C@@H]2NC(=O)c4ccccc42)C3)n1.
What is the InChIKey of (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is XDGFDRMUXRBHBL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-32-22-13-16(20-8-5-9-23(27-20)33-2)12-17-15-29(10-11-34-25(17)22)24(30)14-21-18-6-3-4-7-19(18)26(31)28-21/h3-9,12-13,21H,10-11,14-15H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 459.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 42341014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).