[4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone

C17H17F2N3O2 — CID 154995064

IUPAC[4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2c([nH]1)N(c1ccc(F)c(F)c1)CCO2)N1CCCC1
InChIInChI=1S/C17H17F2N3O2/c18-12-4-3-11(9-13(12)19)22-7-8-24-15-10-14(20-16(15)22)17(23)21-5-1-2-6-21/h3-4,9-10,20H,1-2,5-8H2
InChIKeyCMKZTIVTKMOWFU-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.06
Rot. Bonds2

About [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone

[4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 154995064) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID154995064
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2c([nH]1)N(c1ccc(F)c(F)c1)CCO2)N1CCCC1
InChIInChI=1S/C17H17F2N3O2/c18-12-4-3-11(9-13(12)19)22-7-8-24-15-10-14(20-16(15)22)17(23)21-5-1-2-6-21/h3-4,9-10,20H,1-2,5-8H2
InChIKeyCMKZTIVTKMOWFU-UHFFFAOYSA-N
XLogP3.06
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

N-methyl-4-(2-methyl-3-oxoimidazo[1,2-a]pyridin-1-ium-7-yl)-N-propyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
CID 163670829
6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 44545193
2-(morpholine-4-carbonyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-one
CID 44545306
(6-[1,4]diazepan-1-yl-pyridin-2-yl)-[(S)-3-(2-fluoro-phenoxy)-pyrrolidin-1-yl]-methanone
CID 57812122
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]methanone
CID 57812146
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
CID 57812149
(6-[1,4]diazepan-1-yl-pyridin-2-yl)-[(R)-3-(2-fluoro-phenoxy)-pyrrolidin-1-yl]-methanone
CID 57812167
[6-(1,4-Diazepan-1-yl)-2-pyridinyl]-[3-(2-fluorophenoxy)pyrrolidin-1-yl]methanone
CID 68989609
[6-(1,4-Diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
CID 68990379
N-carbamoyl-6-fluoro-N-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-pyrrolidin-2-yl]methoxy]pyridine-2-carboxamide
CID 70084776
[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 89134269
[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 89134270

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone (CID 154995064) is [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc2c([nH]1)N(c1ccc(F)c(F)c1)CCO2)N1CCCC1.
What is the InChIKey of [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CMKZTIVTKMOWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-12-4-3-11(9-13(12)19)22-7-8-24-15-10-14(20-16(15)22)17(23)21-5-1-2-6-21/h3-4,9-10,20H,1-2,5-8H2.
What are the key properties of [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone?
[4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 333.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 154995064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).