6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C29H31F2N5O — CID 166093700

About 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093700) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093700
• Molecular Formula: C29H31F2N5O
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C[C@@H](C1CC1)N1CCN(c2ccc(-c3cc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1
• InChI: InChI=1S/C29H31F2N5O/c1-17(18-2-3-18)35-10-12-36(13-11-35)22-6-4-19(5-7-22)23-16-24(28(32)34-27(23)31)21-14-20-8-9-33-29(37)26(20)25(30)15-21/h4-7,14-18H,2-3,8-13H2,1H3,(H2,32,34)(H,33,37)/t17-/m0/s1
• InChIKey: LDHICTKHCDPGDZ-KRWDZBQOSA-N
• XLogP: 4.48
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166093700) is 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H](C1CC1)N1CCN(c2ccc(-c3cc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1.

What is the InChIKey of 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is LDHICTKHCDPGDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-17(18-2-3-18)35-10-12-36(13-11-35)22-6-4-19(5-7-22)23-16-24(28(32)34-27(23)31)21-14-20-8-9-33-29(37)26(20)25(30)15-21/h4-7,14-18H,2-3,8-13H2,1H3,(H2,32,34)(H,33,37)/t17-/m0/s1.

What are the key properties of 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 503.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).