[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate

C23H23FN4O4 — CID 146465372

IUPAC[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)O[C@H]4CCOC4)ncc3c(N)c2F)cnc2c1[C@H](O)CC2
InChIInChI=1S/C23H23FN4O4/c1-11-15(8-26-17-2-3-18(29)20(11)17)14-6-12-7-19(27-9-16(12)22(25)21(14)24)28-23(30)32-13-4-5-31-10-13/h6-9,13,18,29H,2-5,10,25H2,1H3,(H,27,28,30)/t13-,18+/m0/s1
InChIKeyQRHPUPKLNGMQCY-SCLBCKFNSA-N
MW438.46 g/mol
LogP3.64
Rot. Bonds3

About [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate

[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate (PubChem CID 146465372) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate
PubChem CID146465372
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)O[C@H]4CCOC4)ncc3c(N)c2F)cnc2c1[C@H](O)CC2
InChIInChI=1S/C23H23FN4O4/c1-11-15(8-26-17-2-3-18(29)20(11)17)14-6-12-7-19(27-9-16(12)22(25)21(14)24)28-23(30)32-13-4-5-31-10-13/h6-9,13,18,29H,2-5,10,25H2,1H3,(H,27,28,30)/t13-,18+/m0/s1
InChIKeyQRHPUPKLNGMQCY-SCLBCKFNSA-N
XLogP3.64
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate (CID 146465372) is [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)O[C@H]4CCOC4)ncc3c(N)c2F)cnc2c1[C@H](O)CC2.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate?
The InChIKey is QRHPUPKLNGMQCY-SCLBCKFNSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-11-15(8-26-17-2-3-18(29)20(11)17)14-6-12-7-19(27-9-16(12)22(25)21(14)24)28-23(30)32-13-4-5-31-10-13/h6-9,13,18,29H,2-5,10,25H2,1H3,(H,27,28,30)/t13-,18+/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate?
[(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate has a molecular weight of 438.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[8-amino-7-fluoro-6-[(5R)-5-hydroxy-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146465372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).