tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate

C22H25FN4O5 — CID 135343211

IUPACtert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
SMILESCC1COC(=O)N1c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C22H25FN4O5/c1-11-10-31-21(30)27(11)13-5-12-6-18(26-19(28)14-8-16(14)23)24-9-15(12)17(7-13)25-20(29)32-22(2,3)4/h5-7,9,11,14,16H,8,10H2,1-4H3,(H,25,29)(H,24,26,28)/t11?,14-,16+/m1/s1
InChIKeyLRHGMWBGINUQQU-TWONFVHBSA-N
MW444.46 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate

tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate (PubChem CID 135343211) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
PubChem CID135343211
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Nametert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
SMILESCC1COC(=O)N1c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C22H25FN4O5/c1-11-10-31-21(30)27(11)13-5-12-6-18(26-19(28)14-8-16(14)23)24-9-15(12)17(7-13)25-20(29)32-22(2,3)4/h5-7,9,11,14,16H,8,10H2,1-4H3,(H,25,29)(H,24,26,28)/t11?,14-,16+/m1/s1
InChIKeyLRHGMWBGINUQQU-TWONFVHBSA-N
XLogP4.22
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2R)-N-[8-chloro-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 142448167
cis-(1R,2R)-N-[8-chloro-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342639
cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921526
cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342651
cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide
CID 142447870
tert-butyl N-[5-[1-amino-6-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]carbamate
CID 139468624
cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 140921119
N-[8-amino-7-fluoro-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448181
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921701
cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135343363
cis-(1S,2S)-2-fluoro-N-[7-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate (CID 135343211) is tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate is CC1COC(=O)N1c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate?
The InChIKey is LRHGMWBGINUQQU-TWONFVHBSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-11-10-31-21(30)27(11)13-5-12-6-18(26-19(28)14-8-16(14)23)24-9-15(12)17(7-13)25-20(29)32-22(2,3)4/h5-7,9,11,14,16H,8,10H2,1-4H3,(H,25,29)(H,24,26,28)/t11?,14-,16+/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate?
tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate has a molecular weight of 444.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135343211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).