N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide

C23H29FN2O7 — CID 176950568

About N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide

N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 176950568) has the molecular formula C23H29FN2O7 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
• PubChem CID: 176950568
• Molecular Formula: C23H29FN2O7
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1c(C(O)(O)O)cc(N2CCc3cc(F)ccc3C2)cc1C(O)(O)O
• InChI: InChI=1S/C23H29FN2O7/c1-21(2,3)11-19(27)25-20-17(22(28,29)30)9-16(10-18(20)23(31,32)33)26-7-6-13-8-15(24)5-4-14(13)12-26/h4-5,8-10,28-33H,6-7,11-12H2,1-3H3,(H,25,27)
• InChIKey: HKDMQHCKTHOXOZ-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 153.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide (CID 176950568) is N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(C(O)(O)O)cc(N2CCc3cc(F)ccc3C2)cc1C(O)(O)O.

What is the InChIKey of N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide?

The InChIKey is HKDMQHCKTHOXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O7/c1-21(2,3)11-19(27)25-20-17(22(28,29)30)9-16(10-18(20)23(31,32)33)26-7-6-13-8-15(24)5-4-14(13)12-26/h4-5,8-10,28-33H,6-7,11-12H2,1-3H3,(H,25,27).

What are the key properties of N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide?

N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 464.49 g/mol, XLogP of 0.94, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).