3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide

C18H25N3O4 — CID 131980459

IUPAC3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1ccc2c(c1)OC[C@@H](O)N2)C(=O)N1CCCC1
InChIInChI=1S/C18H25N3O4/c1-12(18(24)21-8-2-3-9-21)19-16(22)7-5-13-4-6-14-15(10-13)25-11-17(23)20-14/h4,6,10,12,17,20,23H,2-3,5,7-9,11H2,1H3,(H,19,22)/t12-,17+/m0/s1
InChIKeyMJCPDJPVIPIFKG-YVEFUNNKSA-N
MW347.42 g/mol
LogP0.87
Rot. Bonds5

About 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide

3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide (PubChem CID 131980459) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
PubChem CID131980459
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1ccc2c(c1)OC[C@@H](O)N2)C(=O)N1CCCC1
InChIInChI=1S/C18H25N3O4/c1-12(18(24)21-8-2-3-9-21)19-16(22)7-5-13-4-6-14-15(10-13)25-11-17(23)20-14/h4,6,10,12,17,20,23H,2-3,5,7-9,11H2,1H3,(H,19,22)/t12-,17+/m0/s1
InChIKeyMJCPDJPVIPIFKG-YVEFUNNKSA-N
XLogP0.87
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
The IUPAC name of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide (CID 131980459) is 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide.
What is the SMILES notation for 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
The canonical SMILES for 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide is C[C@H](NC(=O)CCc1ccc2c(c1)OC[C@@H](O)N2)C(=O)N1CCCC1.
What is the InChIKey of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
The InChIKey is MJCPDJPVIPIFKG-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(18(24)21-8-2-3-9-21)19-16(22)7-5-13-4-6-14-15(10-13)25-11-17(23)20-14/h4,6,10,12,17,20,23H,2-3,5,7-9,11H2,1H3,(H,19,22)/t12-,17+/m0/s1.
What are the key properties of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide has a molecular weight of 347.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide is sourced from PubChem (CID 131980459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).