ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

C23H32F2N2O3 — CID 146045034

IUPACethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cccc(F)c1F)C2
InChIInChI=1S/C23H32F2N2O3/c1-2-30-22(28)23-8-6-19(27-10-12-29-13-11-27)14-18(23)7-9-26(16-23)15-17-4-3-5-20(24)21(17)25/h3-5,18-19H,2,6-16H2,1H3/t18-,19-,23-/m1/s1
InChIKeyCQSGTQFCSRSEMN-DNVFCKCGSA-N
MW422.52 g/mol
LogP3.22
Rot. Bonds5

About ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (PubChem CID 146045034) has the molecular formula C23H32F2N2O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID146045034
Molecular FormulaC23H32F2N2O3
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nameethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cccc(F)c1F)C2
InChIInChI=1S/C23H32F2N2O3/c1-2-30-22(28)23-8-6-19(27-10-12-29-13-11-27)14-18(23)7-9-26(16-23)15-17-4-3-5-20(24)21(17)25/h3-5,18-19H,2,6-16H2,1H3/t18-,19-,23-/m1/s1
InChIKeyCQSGTQFCSRSEMN-DNVFCKCGSA-N
XLogP3.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate with MolForge

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Related Compounds

methyl 2-[(5R,6R,9S,13S)-7-[(2-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137647343
methyl 2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137648823
methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676683
methyl 4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676684
methyl 4-[(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676685
methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676720
butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 155514921
methyl 3-{(3S*,4R*)-4-(4-morpholinyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}propanoate
CID 29209032
methyl 3-[(3S*,4R*)-1-(2,6-difluorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate
CID 30852454
ethyl (4aR,8aS)-2-[2-(4-fluorophenyl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 168452574
methyl (1R,2R,4R)-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxylate
CID 68199693
methyl (1R,2R,4S)-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxylate
CID 68199757

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The IUPAC name of ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (CID 146045034) is ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cccc(F)c1F)C2.
What is the InChIKey of ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The InChIKey is CQSGTQFCSRSEMN-DNVFCKCGSA-N. The full InChI is InChI=1S/C23H32F2N2O3/c1-2-30-22(28)23-8-6-19(27-10-12-29-13-11-27)14-18(23)7-9-26(16-23)15-17-4-3-5-20(24)21(17)25/h3-5,18-19H,2,6-16H2,1H3/t18-,19-,23-/m1/s1.
What are the key properties of ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate has a molecular weight of 422.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6R,8aS)-2-[(2,3-difluorophenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 146045034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).