(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone

C20H19F2NO3 — CID 25472534

IUPAC(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H19F2NO3/c21-15-6-4-14(11-16(15)22)20(24)23-8-1-3-17(23)13-5-7-18-19(12-13)26-10-2-9-25-18/h4-7,11-12,17H,1-3,8-10H2/t17-/m0/s1
InChIKeyNMORNXOPGSBDJY-KRWDZBQOSA-N
MW359.37 g/mol
LogP4.10
Rot. Bonds2

About (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone

(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone (PubChem CID 25472534) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
PubChem CID25472534
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H19F2NO3/c21-15-6-4-14(11-16(15)22)20(24)23-8-1-3-17(23)13-5-7-18-19(12-13)26-10-2-9-25-18/h4-7,11-12,17H,1-3,8-10H2/t17-/m0/s1
InChIKeyNMORNXOPGSBDJY-KRWDZBQOSA-N
XLogP4.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 41102806
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
CID 17419757
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
CID 52504913
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 25478685
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone (CID 25472534) is (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NMORNXOPGSBDJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F2NO3/c21-15-6-4-14(11-16(15)22)20(24)23-8-1-3-17(23)13-5-7-18-19(12-13)26-10-2-9-25-18/h4-7,11-12,17H,1-3,8-10H2/t17-/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone has a molecular weight of 359.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25472534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).