tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate

C32H32F2N2O5 — CID 140785515

IUPACtert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(C)NC(=O)OC(C)(C)C)c(OCc4ccccc4)c3F)cccc12
InChIInChI=1S/C32H32F2N2O5/c1-6-39-30-23-14-10-13-22(21(23)15-16-35-30)28(37)26-25(33)17-24(19(2)36-31(38)41-32(3,4)5)29(27(26)34)40-18-20-11-8-7-9-12-20/h7-17,19H,6,18H2,1-5H3,(H,36,38)
InChIKeyDZVXNIWEKZMZFD-UHFFFAOYSA-N
MW562.61 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate

tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate (PubChem CID 140785515) has the molecular formula C32H32F2N2O5 and a molecular weight of 562.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
PubChem CID140785515
Molecular FormulaC32H32F2N2O5
Molecular Weight562.61 g/mol
Exact Mass562.23
IUPAC Nametert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C(C)NC(=O)OC(C)(C)C)c(OCc4ccccc4)c3F)cccc12
InChIInChI=1S/C32H32F2N2O5/c1-6-39-30-23-14-10-13-22(21(23)15-16-35-30)28(37)26-25(33)17-24(19(2)36-31(38)41-32(3,4)5)29(27(26)34)40-18-20-11-8-7-9-12-20/h7-17,19H,6,18H2,1-5H3,(H,36,38)
InChIKeyDZVXNIWEKZMZFD-UHFFFAOYSA-N
XLogP7.31
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326274
tert-butyl N-[(1R)-1-(8-methyl-4-phenylmethoxy-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]carbamate
CID 177366694
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
CID 140785477
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate (CID 140785515) is tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate is CCOc1nccc2c(C(=O)c3c(F)cc(C(C)NC(=O)OC(C)(C)C)c(OCc4ccccc4)c3F)cccc12.
What is the InChIKey of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate?
The InChIKey is DZVXNIWEKZMZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O5/c1-6-39-30-23-14-10-13-22(21(23)15-16-35-30)28(37)26-25(33)17-24(19(2)36-31(38)41-32(3,4)5)29(27(26)34)40-18-20-11-8-7-9-12-20/h7-17,19H,6,18H2,1-5H3,(H,36,38).
What are the key properties of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate?
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate has a molecular weight of 562.61 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate is sourced from PubChem (CID 140785515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).