(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one

C29H29ClN2O5 — CID 26332502

IUPAC(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2
InChIInChI=1S/C29H29ClN2O5/c1-35-25-9-8-23(30)15-24(25)20-12-22-17-31(10-11-37-29(22)26(13-20)36-2)28(34)18-32-16-21(14-27(32)33)19-6-4-3-5-7-19/h3-9,12-13,15,21H,10-11,14,16-18H2,1-2H3/t21-/m1/s1
InChIKeyUFNMCYZDBNPROQ-OAQYLSRUSA-N
MW521.01 g/mol
LogP4.76
Rot. Bonds6

About (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one

(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one (PubChem CID 26332502) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
PubChem CID26332502
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2
InChIInChI=1S/C29H29ClN2O5/c1-35-25-9-8-23(30)15-24(25)20-12-22-17-31(10-11-37-29(22)26(13-20)36-2)28(34)18-32-16-21(14-27(32)33)19-6-4-3-5-7-19/h3-9,12-13,15,21H,10-11,14,16-18H2,1-2H3/t21-/m1/s1
InChIKeyUFNMCYZDBNPROQ-OAQYLSRUSA-N
XLogP4.76
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4R)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 26332499
(4S)-1-[2-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 26350127
(4R)-1-[2-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 26350124
1-[2-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 45212574
1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 45207446
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
CID 25294662
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42501265
4-(4-chlorophenyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 23039534
1-[9-methoxy-7-(4-methylsulfanylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
CID 26345051
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
(4R)-1-[2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 97274809

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
The IUPAC name of (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one (CID 26332502) is (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one is COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2.
What is the InChIKey of (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
The InChIKey is UFNMCYZDBNPROQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-35-25-9-8-23(30)15-24(25)20-12-22-17-31(10-11-37-29(22)26(13-20)36-2)28(34)18-32-16-21(14-27(32)33)19-6-4-3-5-7-19/h3-9,12-13,15,21H,10-11,14,16-18H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one?
(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one has a molecular weight of 521.01 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 26332502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).