tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate

C26H29FN2O4 — CID 140785495

IUPACtert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3ccc(C(C)NC(=O)OC(C)(C)C)c(C)c3F)cccc12
InChIInChI=1S/C26H29FN2O4/c1-7-32-24-20-10-8-9-19(18(20)13-14-28-24)23(30)21-12-11-17(15(2)22(21)27)16(3)29-25(31)33-26(4,5)6/h8-14,16H,7H2,1-6H3,(H,29,31)
InChIKeyJOUSAXGHOQSQIP-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate

tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate (PubChem CID 140785495) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
PubChem CID140785495
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Nametert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3ccc(C(C)NC(=O)OC(C)(C)C)c(C)c3F)cccc12
InChIInChI=1S/C26H29FN2O4/c1-7-32-24-20-10-8-9-19(18(20)13-14-28-24)23(30)21-12-11-17(15(2)22(21)27)16(3)29-25(31)33-26(4,5)6/h8-14,16H,7H2,1-6H3,(H,29,31)
InChIKeyJOUSAXGHOQSQIP-UHFFFAOYSA-N
XLogP5.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamic acid
CID 129114086
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
CID 140785568
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
4-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]butylcarbamic acid
CID 118326230
tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
CID 140785477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate (CID 140785495) is tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate is CCOc1nccc2c(C(=O)c3ccc(C(C)NC(=O)OC(C)(C)C)c(C)c3F)cccc12.
What is the InChIKey of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate?
The InChIKey is JOUSAXGHOQSQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-7-32-24-20-10-8-9-19(18(20)13-14-28-24)23(30)21-12-11-17(15(2)22(21)27)16(3)29-25(31)33-26(4,5)6/h8-14,16H,7H2,1-6H3,(H,29,31).
What are the key properties of tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate?
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate has a molecular weight of 452.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 140785495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).