tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate

C46H43Cl2FN2O8 — CID 67249432

IUPACtert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C46H43Cl2FN2O8/c1-46(2,3)59-45(54)51-24-33-23-41-40(57-26-42(58-41)31-12-16-35(17-13-31)56-25-28-7-18-36(47)37(48)19-28)22-32(33)21-39(51)43(52)50-38(44(53)55-4)20-27-5-8-29(9-6-27)30-10-14-34(49)15-11-30/h5-19,22-23,38-39,42H,20-21,24-26H2,1-4H3,(H,50,52)/t38-,39?,42+/m0/s1
InChIKeyXRQDIZPSPMXCKL-DHUDCZEASA-N
MW841.76 g/mol
LogP9.45
Rot. Bonds10

About tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate

tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate (PubChem CID 67249432) has the molecular formula C46H43Cl2FN2O8 and a molecular weight of 841.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
PubChem CID67249432
Molecular FormulaC46H43Cl2FN2O8
Molecular Weight841.76 g/mol
Exact Mass840.24
IUPAC Nametert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C46H43Cl2FN2O8/c1-46(2,3)59-45(54)51-24-33-23-41-40(57-26-42(58-41)31-12-16-35(17-13-31)56-25-28-7-18-36(47)37(48)19-28)22-32(33)21-39(51)43(52)50-38(44(53)55-4)20-27-5-8-29(9-6-27)30-10-14-34(49)15-11-30/h5-19,22-23,38-39,42H,20-21,24-26H2,1-4H3,(H,50,52)/t38-,39?,42+/m0/s1
InChIKeyXRQDIZPSPMXCKL-DHUDCZEASA-N
XLogP9.45
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.76
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate (CID 67249432) is tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate is COC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.
What is the InChIKey of tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
The InChIKey is XRQDIZPSPMXCKL-DHUDCZEASA-N. The full InChI is InChI=1S/C46H43Cl2FN2O8/c1-46(2,3)59-45(54)51-24-33-23-41-40(57-26-42(58-41)31-12-16-35(17-13-31)56-25-28-7-18-36(47)37(48)19-28)22-32(33)21-39(51)43(52)50-38(44(53)55-4)20-27-5-8-29(9-6-27)30-10-14-34(49)15-11-30/h5-19,22-23,38-39,42H,20-21,24-26H2,1-4H3,(H,50,52)/t38-,39?,42+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate?
tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate has a molecular weight of 841.76 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate is sourced from PubChem (CID 67249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).