tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

C25H27FN4O4 — CID 140921392

IUPACtert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C25H27FN4O4/c1-13-5-6-27-10-18(13)17-7-14-9-20(29-23(32)16-8-15(16)12-31)28-11-19(14)22(21(17)26)30-24(33)34-25(2,3)4/h5-7,9-11,15-16,31H,8,12H2,1-4H3,(H,30,33)(H,28,29,32)/t15-,16-/m1/s1
InChIKeySPBNZZCFLHCQNF-HZPDHXFCSA-N
MW466.51 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 140921392) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
PubChem CID140921392
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Nametert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C25H27FN4O4/c1-13-5-6-27-10-18(13)17-7-14-9-20(29-23(32)16-8-15(16)12-31)28-11-19(14)22(21(17)26)30-24(33)34-25(2,3)4/h5-7,9-11,15-16,31H,8,12H2,1-4H3,(H,30,33)(H,28,29,32)/t15-,16-/m1/s1
InChIKeySPBNZZCFLHCQNF-HZPDHXFCSA-N
XLogP4.66
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate
CID 140921584
ethyl (1S,2R,3S)-2-[(dimethylamino)methyl]-3-[[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]carbamoyl]cyclopropane-1-carboxylate
CID 140921271
tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342846
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
tert-butyl N-[7-fluoro-3-[[(1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342311
tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[7-oxo-6-(2,2,2-trifluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-8-yl]carbamate
CID 135342560
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
CID 135349704
[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 146464080
[(1R,2R)-2-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]methyl acetate
CID 140921107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 140921392) is tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc2c(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The InChIKey is SPBNZZCFLHCQNF-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-13-5-6-27-10-18(13)17-7-14-9-20(29-23(32)16-8-15(16)12-31)28-11-19(14)22(21(17)26)30-24(33)34-25(2,3)4/h5-7,9-11,15-16,31H,8,12H2,1-4H3,(H,30,33)(H,28,29,32)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate has a molecular weight of 466.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 140921392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).