2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H19ClFN7O2 — CID 123455349

About 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 123455349) has the molecular formula C25H19ClFN7O2 and a molecular weight of 503.93 g/mol. Its IUPAC name is 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 123455349
• Molecular Formula: C25H19ClFN7O2
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: NC(=O)C1c2cccc(-c3ccncc3)c2CCN1C(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C25H19ClFN7O2/c26-20-5-6-21(34-14-30-31-32-34)19(23(20)27)4-7-22(35)33-13-10-17-16(15-8-11-29-12-9-15)2-1-3-18(17)24(33)25(28)36/h1-9,11-12,14,24H,10,13H2,(H2,28,36)
• InChIKey: MFJMSXGICPWUBD-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 119.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 123455349) is 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2cccc(-c3ccncc3)c2CCN1C(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is MFJMSXGICPWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O2/c26-20-5-6-21(34-14-30-31-32-34)19(23(20)27)4-7-22(35)33-13-10-17-16(15-8-11-29-12-9-15)2-1-3-18(17)24(33)25(28)36/h1-9,11-12,14,24H,10,13H2,(H2,28,36).

What are the key properties of 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 503.93 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 123455349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).