2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

C19H23FN4O2 — CID 177239289

IUPAC2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)C(CC#N)N(C)C2
InChIInChI=1S/C19H23FN4O2/c1-22-11-12-10-15(18(26-2)17(20)16(12)14(22)6-7-21)24-9-3-8-23(19(24)25)13-4-5-13/h10,13-14H,3-6,8-9,11H2,1-2H3
InChIKeyMXGODYVSPBQWJD-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.03
Rot. Bonds4

About 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239289) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177239289
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)C(CC#N)N(C)C2
InChIInChI=1S/C19H23FN4O2/c1-22-11-12-10-15(18(26-2)17(20)16(12)14(22)6-7-21)24-9-3-8-23(19(24)25)13-4-5-13/h10,13-14H,3-6,8-9,11H2,1-2H3
InChIKeyMXGODYVSPBQWJD-UHFFFAOYSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239289) is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)C(CC#N)N(C)C2.
What is the InChIKey of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is MXGODYVSPBQWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-22-11-12-10-15(18(26-2)17(20)16(12)14(22)6-7-21)24-9-3-8-23(19(24)25)13-4-5-13/h10,13-14H,3-6,8-9,11H2,1-2H3.
What are the key properties of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 358.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).