(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one

C20H25NO3 — CID 166315799

IUPAC(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C(=O)/C=C/C1CCC1
InChIInChI=1S/C20H25NO3/c1-23-16-7-8-17-15(13-16)6-9-18-20(17)24-12-11-21(18)19(22)10-5-14-3-2-4-14/h5,7-8,10,13-14,18,20H,2-4,6,9,11-12H2,1H3/b10-5+
InChIKeyQQJBHJUYKHGVLB-BJMVGYQFSA-N
MW327.42 g/mol
LogP3.27
Rot. Bonds3

About (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one

(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one (PubChem CID 166315799) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
PubChem CID166315799
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C(=O)/C=C/C1CCC1
InChIInChI=1S/C20H25NO3/c1-23-16-7-8-17-15(13-16)6-9-18-20(17)24-12-11-21(18)19(22)10-5-14-3-2-4-14/h5,7-8,10,13-14,18,20H,2-4,6,9,11-12H2,1H3/b10-5+
InChIKeyQQJBHJUYKHGVLB-BJMVGYQFSA-N
XLogP3.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-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
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
CID 166312371
(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
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
CID 166314142
ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
8-methoxy-3,3-dimethyl-2,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 43174723
(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxolan-2-yl)methanone
CID 110289151
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
2-(azepan-1-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43184261
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one is COc1ccc2c(c1)CCC1C2OCCN1C(=O)/C=C/C1CCC1.
What is the InChIKey of (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one?
The InChIKey is QQJBHJUYKHGVLB-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H25NO3/c1-23-16-7-8-17-15(13-16)6-9-18-20(17)24-12-11-21(18)19(22)10-5-14-3-2-4-14/h5,7-8,10,13-14,18,20H,2-4,6,9,11-12H2,1H3/b10-5+.
What are the key properties of (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one?
(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one has a molecular weight of 327.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 166315799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).