1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one

C17H23NO — CID 10377780

IUPAC1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one
SMILESCCC(=O)[C@@]12CCNC[C@]1(C)CCc1ccccc12
InChIInChI=1S/C17H23NO/c1-3-15(19)17-10-11-18-12-16(17,2)9-8-13-6-4-5-7-14(13)17/h4-7,18H,3,8-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyDATGEJYARVPBFC-IRXDYDNUSA-N
MW257.38 g/mol
LogP2.85
Rot. Bonds2

About 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one

1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one (PubChem CID 10377780) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one
PubChem CID10377780
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one
SMILESCCC(=O)[C@@]12CCNC[C@]1(C)CCc1ccccc12
InChIInChI=1S/C17H23NO/c1-3-15(19)17-10-11-18-12-16(17,2)9-8-13-6-4-5-7-14(13)17/h4-7,18H,3,8-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyDATGEJYARVPBFC-IRXDYDNUSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one with MolForge

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Related Compounds

2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate
CID 10071497
1-(1-amino-2,3-dihydroinden-1-yl)propan-1-one
CID 70096888
propane;spiro[1,2-dihydroindene-3,4'-piperidine]
CID 91126362
1-[4-(2-methylphenyl)piperidin-4-yl]propan-1-one
CID 82289312
(4R)-spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]
CID 86311934
5-methoxy-1,2,3,4-tetrahydro-3-benzazepin-5-ol
CID 126650795
1-(1-hydroxy-2,2-dimethyl-3H-inden-1-yl)propan-1-one
CID 12992269
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,3'-pyrrolidine]
CID 45073937
3-methyl-3-propyl-1,2-dihydroindene
CID 145156021
(1R)-N-hydroxy-1-methyl-2,3-dihydroindene-1-carboxamide
CID 129027598
5-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
CID 141149010

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one?
The IUPAC name of 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one (CID 10377780) is 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one is CCC(=O)[C@@]12CCNC[C@]1(C)CCc1ccccc12.
What is the InChIKey of 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one?
The InChIKey is DATGEJYARVPBFC-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-15(19)17-10-11-18-12-16(17,2)9-8-13-6-4-5-7-14(13)17/h4-7,18H,3,8-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one?
1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one has a molecular weight of 257.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolin-10b-yl]propan-1-one is sourced from PubChem (CID 10377780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).