1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one

C20H25N5O3 — CID 166886793

IUPAC1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one
SMILES[H]/N=c1\cc(N2CCOc3cc(C(=O)N4CC[C@@H](C)C4)[nH]c32)ccn1C(=O)CC
InChIInChI=1S/C20H25N5O3/c1-3-18(26)25-7-5-14(10-17(25)21)24-8-9-28-16-11-15(22-19(16)24)20(27)23-6-4-13(2)12-23/h5,7,10-11,13,21-22H,3-4,6,8-9,12H2,1-2H3/b21-17+/t13-/m1/s1
InChIKeyYIRAMCWPKBTWDM-AJMWVYNUSA-N
MW383.45 g/mol
LogP2.36
Rot. Bonds3

About 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one

1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one (PubChem CID 166886793) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one
PubChem CID166886793
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one
SMILES[H]/N=c1\cc(N2CCOc3cc(C(=O)N4CC[C@@H](C)C4)[nH]c32)ccn1C(=O)CC
InChIInChI=1S/C20H25N5O3/c1-3-18(26)25-7-5-14(10-17(25)21)24-8-9-28-16-11-15(22-19(16)24)20(27)23-6-4-13(2)12-23/h5,7,10-11,13,21-22H,3-4,6,8-9,12H2,1-2H3/b21-17+/t13-/m1/s1
InChIKeyYIRAMCWPKBTWDM-AJMWVYNUSA-N
XLogP2.36
TPSA94.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one (CID 166886793) is 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one is [H]/N=c1\cc(N2CCOc3cc(C(=O)N4CC[C@@H](C)C4)[nH]c32)ccn1C(=O)CC.
What is the InChIKey of 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
The InChIKey is YIRAMCWPKBTWDM-AJMWVYNUSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-18(26)25-7-5-14(10-17(25)21)24-8-9-28-16-11-15(22-19(16)24)20(27)23-6-4-13(2)12-23/h5,7,10-11,13,21-22H,3-4,6,8-9,12H2,1-2H3/b21-17+/t13-/m1/s1.
What are the key properties of 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one?
1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-imino-4-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]propan-1-one is sourced from PubChem (CID 166886793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).