1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one

C25H29N3O3 — CID 100666548

IUPAC1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
SMILESC[C@H]1COc2ccccc2CN1C(=O)N1C[C@@H](CCN2CCCC2=O)c2ccccc21
InChIInChI=1S/C25H29N3O3/c1-18-17-31-23-10-5-2-7-20(23)16-27(18)25(30)28-15-19(21-8-3-4-9-22(21)28)12-14-26-13-6-11-24(26)29/h2-5,7-10,18-19H,6,11-17H2,1H3/t18-,19+/m0/s1
InChIKeyKNVMOJBMNICHBL-RBUKOAKNSA-N
MW419.53 g/mol
LogP4.01
Rot. Bonds3

About 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one

1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one (PubChem CID 100666548) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
PubChem CID100666548
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
SMILESC[C@H]1COc2ccccc2CN1C(=O)N1C[C@@H](CCN2CCCC2=O)c2ccccc21
InChIInChI=1S/C25H29N3O3/c1-18-17-31-23-10-5-2-7-20(23)16-27(18)25(30)28-15-19(21-8-3-4-9-22(21)28)12-14-26-13-6-11-24(26)29/h2-5,7-10,18-19H,6,11-17H2,1H3/t18-,19+/m0/s1
InChIKeyKNVMOJBMNICHBL-RBUKOAKNSA-N
XLogP4.01
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[(3R)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 100666529
1-[2-[(3S)-1-(cyclopropanecarbonyl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96569870
N-(4-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 167805124
3-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-prop-2-ynyl-2,3-dihydroindole-1-carboxamide
CID 71975520
1-[2-[(3R)-1-[(3S)-morpholine-3-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124702543
1-[2-[(3S)-1-[(2R)-morpholine-2-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124619896
1-[2-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96570582
1-[2-[(3S)-1-[2-[[(2R)-oxolan-2-yl]methylamino]acetyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124702502
1-[2-[(3R)-1-[2-[[(2S)-oxolan-2-yl]methylamino]acetyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 124702530
1-[2-[(3S)-1-methylsulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96567308
2-[[ethylamino-[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043376
N,N-dimethyl-2-[[[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110043385

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one (CID 100666548) is 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one is C[C@H]1COc2ccccc2CN1C(=O)N1C[C@@H](CCN2CCCC2=O)c2ccccc21.
What is the InChIKey of 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
The InChIKey is KNVMOJBMNICHBL-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-17-31-23-10-5-2-7-20(23)16-27(18)25(30)28-15-19(21-8-3-4-9-22(21)28)12-14-26-13-6-11-24(26)29/h2-5,7-10,18-19H,6,11-17H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one has a molecular weight of 419.53 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 100666548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).