2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide

C22H24FN3O4 — CID 9402996

IUPAC2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NC(=O)Nc1ccccc1F
InChIInChI=1S/C22H24FN3O4/c23-16-5-1-2-6-17(16)24-22(28)25-21(27)14-26-10-3-7-18(26)15-8-9-19-20(13-15)30-12-4-11-29-19/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14H2,(H2,24,25,27,28)/t18-/m0/s1
InChIKeyQOHWBLXQWGLLFX-SFHVURJKSA-N
MW413.45 g/mol
LogP3.47
Rot. Bonds4

About 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide (PubChem CID 9402996) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
PubChem CID9402996
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NC(=O)Nc1ccccc1F
InChIInChI=1S/C22H24FN3O4/c23-16-5-1-2-6-17(16)24-22(28)25-21(27)14-26-10-3-7-18(26)15-8-9-19-20(13-15)30-12-4-11-29-19/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14H2,(H2,24,25,27,28)/t18-/m0/s1
InChIKeyQOHWBLXQWGLLFX-SFHVURJKSA-N
XLogP3.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
N-(2-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434897
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 40846595
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
N-(cyclopropylcarbamoyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802404
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide (CID 9402996) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The InChIKey is QOHWBLXQWGLLFX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-16-5-1-2-6-17(16)24-22(28)25-21(27)14-26-10-3-7-18(26)15-8-9-19-20(13-15)30-12-4-11-29-19/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14H2,(H2,24,25,27,28)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide has a molecular weight of 413.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide is sourced from PubChem (CID 9402996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).