tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate

C26H30F2N2O4 — CID 163402086

IUPACtert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H30F2N2O4/c1-26(2,3)34-25(32)29-12-11-22(33-15-14-29)24(31)30-13-10-17-6-4-5-7-19(17)23(30)20-9-8-18(27)16-21(20)28/h4-9,16,22-23H,10-15H2,1-3H3/t22-,23+/m0/s1
InChIKeyVRLMAHPBYKNICS-XZOQPEGZSA-N
MW472.53 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate

tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate (PubChem CID 163402086) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
PubChem CID163402086
Molecular FormulaC26H30F2N2O4
Molecular Weight472.53 g/mol
Exact Mass472.22
IUPAC Nametert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H30F2N2O4/c1-26(2,3)34-25(32)29-12-11-22(33-15-14-29)24(31)30-13-10-17-6-4-5-7-19(17)23(30)20-9-8-18(27)16-21(20)28/h4-9,16,22-23H,10-15H2,1-3H3/t22-,23+/m0/s1
InChIKeyVRLMAHPBYKNICS-XZOQPEGZSA-N
XLogP4.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
CID 163402133
tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 155390371
[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 155741879
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
CID 163401958
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-methylsulfanyloxan-2-yl]methanone
CID 163402439
tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate
CID 163402245
tert-butyl 4-[2-(2-fluorophenyl)morpholine-4-carbonyl]piperidine-1-carboxylate
CID 110609370
acetylene;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-(propan-2-ylamino)oxan-2-yl]methanone
CID 163401998
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 175596649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate (CID 163402086) is tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is VRLMAHPBYKNICS-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c1-26(2,3)34-25(32)29-12-11-22(33-15-14-29)24(31)30-13-10-17-6-4-5-7-19(17)23(30)20-9-8-18(27)16-21(20)28/h4-9,16,22-23H,10-15H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 163402086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).