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

C25H27FN4O4 — CID 135343156

IUPACtert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3CO)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)
InChIKeySPBNZZCFLHCQNF-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.66
Rot. Bonds5

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

tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 135343156) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
PubChem CID135343156
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Nametert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3CO)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)
InChIKeySPBNZZCFLHCQNF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 135343156) is tert-butyl N-[7-fluoro-3-[[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-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is Cc1ccncc1-c1cc2cc(NC(=O)C3CC3CO)ncc2c(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The InChIKey is SPBNZZCFLHCQNF-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[7-fluoro-3-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
tert-butyl N-[7-fluoro-3-[[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-[[2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135343156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).