3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one

C22H26N2O4 — CID 166314142

IUPAC3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
SMILESCCc1cc(C(=O)N2CCOC3c4ccc(OC)cc4CCC32)cn(C)c1=O
InChIInChI=1S/C22H26N2O4/c1-4-14-11-16(13-23(2)21(14)25)22(26)24-9-10-28-20-18-7-6-17(27-3)12-15(18)5-8-19(20)24/h6-7,11-13,19-20H,4-5,8-10H2,1-3H3
InChIKeyILHQXQIPGDQXJR-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.48
Rot. Bonds3

About 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one

3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one (PubChem CID 166314142) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
PubChem CID166314142
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
SMILESCCc1cc(C(=O)N2CCOC3c4ccc(OC)cc4CCC32)cn(C)c1=O
InChIInChI=1S/C22H26N2O4/c1-4-14-11-16(13-23(2)21(14)25)22(26)24-9-10-28-20-18-7-6-17(27-3)12-15(18)5-8-19(20)24/h6-7,11-13,19-20H,4-5,8-10H2,1-3H3
InChIKeyILHQXQIPGDQXJR-UHFFFAOYSA-N
XLogP2.48
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315805
(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315798
(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
CID 166315799
ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
CID 166312371
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate
CID 129243923
1-deuterio-8-methoxy-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 142637622
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848228
(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848241
[(4aR)-8-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-indol-6-yl)methanone
CID 58294403

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one?
The IUPAC name of 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one (CID 166314142) is 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one.
What is the SMILES notation for 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one?
The canonical SMILES for 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one is CCc1cc(C(=O)N2CCOC3c4ccc(OC)cc4CCC32)cn(C)c1=O.
What is the InChIKey of 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one?
The InChIKey is ILHQXQIPGDQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-14-11-16(13-23(2)21(14)25)22(26)24-9-10-28-20-18-7-6-17(27-3)12-15(18)5-8-19(20)24/h6-7,11-13,19-20H,4-5,8-10H2,1-3H3.
What are the key properties of 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one?
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one has a molecular weight of 382.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one is sourced from PubChem (CID 166314142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).