3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone

C19H20N2O2 — CID 154857351

IUPAC3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H20N2O2/c22-19(16-7-4-8-17-18(16)23-12-10-20-17)21-11-9-15(13-21)14-5-2-1-3-6-14/h1-8,15,20H,9-13H2
InChIKeyIVSMYMSLHHUIBU-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.12
Rot. Bonds2

About 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone

3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 154857351) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID154857351
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H20N2O2/c22-19(16-7-4-8-17-18(16)23-12-10-20-17)21-11-9-15(13-21)14-5-2-1-3-6-14/h1-8,15,20H,9-13H2
InChIKeyIVSMYMSLHHUIBU-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 154859381
3,4-dihydro-2H-1,4-benzoxazin-8-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114797522
3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392487
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate
CID 170625506
(2-hydrazinyl-3-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62236169
(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
CID 91902392
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
furan-2-yl-[(3S)-3-phenylpiperidin-1-yl]methanone
CID 740547
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone (CID 154857351) is 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone is O=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is IVSMYMSLHHUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-19(16-7-4-8-17-18(16)23-12-10-20-17)21-11-9-15(13-21)14-5-2-1-3-6-14/h1-8,15,20H,9-13H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone?
3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 154857351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).