(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone

C21H24N2O3 — CID 166315805

IUPAC(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C(=O)c1cccn1C1CC1
InChIInChI=1S/C21H24N2O3/c1-25-16-7-8-17-14(13-16)4-9-18-20(17)26-12-11-23(18)21(24)19-3-2-10-22(19)15-5-6-15/h2-3,7-8,10,13,15,18,20H,4-6,9,11-12H2,1H3
InChIKeyNCGXOIAAVQNTAM-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.36
Rot. Bonds3

About (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone

(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone (PubChem CID 166315805) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
PubChem CID166315805
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C(=O)c1cccn1C1CC1
InChIInChI=1S/C21H24N2O3/c1-25-16-7-8-17-14(13-16)4-9-18-20(17)26-12-11-23(18)21(24)19-3-2-10-22(19)15-5-6-15/h2-3,7-8,10,13,15,18,20H,4-6,9,11-12H2,1H3
InChIKeyNCGXOIAAVQNTAM-UHFFFAOYSA-N
XLogP3.36
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone 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

(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
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
CID 166314142
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
CID 166312371
ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
(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
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
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
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 110289173
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 94487519

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
The IUPAC name of (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone (CID 166315805) is (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone.
What is the SMILES notation for (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
The canonical SMILES for (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone is COc1ccc2c(c1)CCC1C2OCCN1C(=O)c1cccn1C1CC1.
What is the InChIKey of (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
The InChIKey is NCGXOIAAVQNTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-16-7-8-17-14(13-16)4-9-18-20(17)26-12-11-23(18)21(24)19-3-2-10-22(19)15-5-6-15/h2-3,7-8,10,13,15,18,20H,4-6,9,11-12H2,1H3.
What are the key properties of (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone has a molecular weight of 352.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone is sourced from PubChem (CID 166315805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).