(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C19H24N2O4 — CID 158628808

IUPAC(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(=O)CC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4)cc3OC[C@@H]12
InChIInChI=1S/C19H24N2O4/c1-13(22)5-8-17-16-12-24-18-11-14(20-9-3-2-4-10-20)6-7-15(18)21(16)19(23)25-17/h6-7,11,16-17H,2-5,8-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyBTYPBGZNFHQCLM-IRXDYDNUSA-N
MW344.41 g/mol
LogP3.13
Rot. Bonds4

About (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 158628808) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID158628808
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(=O)CC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4)cc3OC[C@@H]12
InChIInChI=1S/C19H24N2O4/c1-13(22)5-8-17-16-12-24-18-11-14(20-9-3-2-4-10-20)6-7-15(18)21(16)19(23)25-17/h6-7,11,16-17H,2-5,8-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyBTYPBGZNFHQCLM-IRXDYDNUSA-N
XLogP3.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS)-8-fluoro-3-(3-oxobutyl)-7-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 157249101
(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158517792
2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
CID 118519595
[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 90295756
N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56647131
N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648300
(3R,3aR)-3-(hydroxymethyl)-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295587
(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158062413
1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
CID 118519573
1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxylic acid
CID 123824235
(3R,3aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295553
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295557

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 158628808) is (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CC(=O)CC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4)cc3OC[C@@H]12.
What is the InChIKey of (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is BTYPBGZNFHQCLM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(22)5-8-17-16-12-24-18-11-14(20-9-3-2-4-10-20)6-7-15(18)21(16)19(23)25-17/h6-7,11,16-17H,2-5,8-10,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 344.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 158628808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).