(8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate

C26H21F2N3O3 — CID 71134152

IUPAC(8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate
SMILESCc1c(OC(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C26H21F2N3O3/c1-15-24(34-26(33)30-23(16-10-11-16)17-5-2-6-18(27)13-17)20-8-3-9-21(28)22(20)25(32)31(15)19-7-4-12-29-14-19/h2-9,12-14,16,23H,10-11H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyBWDDMQITCVHZGY-QHCPKHFHSA-N
MW461.47 g/mol
LogP5.21
Rot. Bonds5

About (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate

(8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate (PubChem CID 71134152) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name(8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate
PubChem CID71134152
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name(8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate
SMILESCc1c(OC(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C26H21F2N3O3/c1-15-24(34-26(33)30-23(16-10-11-16)17-5-2-6-18(27)13-17)20-8-3-9-21(28)22(20)25(32)31(15)19-7-4-12-29-14-19/h2-9,12-14,16,23H,10-11H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyBWDDMQITCVHZGY-QHCPKHFHSA-N
XLogP5.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
The IUPAC name of (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate (CID 71134152) is (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate is Cc1c(OC(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1-c1cccnc1.
What is the InChIKey of (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
The InChIKey is BWDDMQITCVHZGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-15-24(34-26(33)30-23(16-10-11-16)17-5-2-6-18(27)13-17)20-8-3-9-21(28)22(20)25(32)31(15)19-7-4-12-29-14-19/h2-9,12-14,16,23H,10-11H2,1H3,(H,30,33)/t23-/m0/s1.
What are the key properties of (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
(8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate has a molecular weight of 461.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-3-methyl-1-oxo-2-pyridin-3-ylisoquinolin-4-yl) N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 71134152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).