tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate

C21H28Cl2N2O4 — CID 177026208

IUPACtert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)C1COCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28Cl2N2O4/c1-13-18-14(9-16(22)10-17(18)23)5-6-25(13)19(26)15-11-24(7-8-28-12-15)20(27)29-21(2,3)4/h9-10,13,15H,5-8,11-12H2,1-4H3/t13-,15?/m0/s1
InChIKeyQRSJDNDILLBZLS-CFMCSPIPSA-N
MW443.37 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate

tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate (PubChem CID 177026208) has the molecular formula C21H28Cl2N2O4 and a molecular weight of 443.37 g/mol. Its IUPAC name is tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
PubChem CID177026208
Molecular FormulaC21H28Cl2N2O4
Molecular Weight443.37 g/mol
Exact Mass442.14
IUPAC Nametert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
SMILESC[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)C1COCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28Cl2N2O4/c1-13-18-14(9-16(22)10-17(18)23)5-6-25(13)19(26)15-11-24(7-8-28-12-15)20(27)29-21(2,3)4/h9-10,13,15H,5-8,11-12H2,1-4H3/t13-,15?/m0/s1
InChIKeyQRSJDNDILLBZLS-CFMCSPIPSA-N
XLogP4.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid
CID 177026097
tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate
CID 178029823
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(morpholine-4-carbonyl)piperazine-1-carboxylic acid
CID 90964695
(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone
CID 177026222
tert-butyl (3R)-3-[6-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973100
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(3-methylmorpholin-4-yl)methanone
CID 47168182
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate
CID 95775030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate (CID 177026208) is tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate is C[C@H]1c2c(Cl)cc(Cl)cc2CCN1C(=O)C1COCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is QRSJDNDILLBZLS-CFMCSPIPSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4/c1-13-18-14(9-16(22)10-17(18)23)5-6-25(13)19(26)15-11-24(7-8-28-12-15)20(27)29-21(2,3)4/h9-10,13,15H,5-8,11-12H2,1-4H3/t13-,15?/m0/s1.
What are the key properties of tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 443.37 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 177026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).