N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

C22H25F2N3O3 — CID 71696522

IUPACN-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccc(F)cc1F
InChIInChI=1S/C22H25F2N3O3/c1-2-18(15-6-5-14(23)11-17(15)24)25-21(28)16-12-19(22(29)26-7-3-4-8-26)27-9-10-30-13-20(16)27/h5-6,11-12,18H,2-4,7-10,13H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyTZVALFFTLJQHFJ-GOSISDBHSA-N
MW417.46 g/mol
LogP3.41
Rot. Bonds5

About N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 71696522) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID71696522
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccc(F)cc1F
InChIInChI=1S/C22H25F2N3O3/c1-2-18(15-6-5-14(23)11-17(15)24)25-21(28)16-12-19(22(29)26-7-3-4-8-26)27-9-10-30-13-20(16)27/h5-6,11-12,18H,2-4,7-10,13H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyTZVALFFTLJQHFJ-GOSISDBHSA-N
XLogP3.41
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (CID 71696522) is N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccc(F)cc1F.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is TZVALFFTLJQHFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-2-18(15-6-5-14(23)11-17(15)24)25-21(28)16-12-19(22(29)26-7-3-4-8-26)27-9-10-30-13-20(16)27/h5-6,11-12,18H,2-4,7-10,13H2,1H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)propyl]-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 71696522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).