4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C38H31ClFN7O6 — CID 123473612

About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 123473612) has the molecular formula C38H31ClFN7O6 and a molecular weight of 736.16 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 123473612
• Molecular Formula: C38H31ClFN7O6
• Molecular Weight: 736.16 g/mol
• Exact Mass: 735.20
• IUPAC Name: 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C38H31ClFN7O6/c39-31-13-14-32(47-22-41-43-44-47)30(34(31)40)12-15-33(48)46-17-16-28-27(23-4-6-24(7-5-23)37(50)45-18-20-53-21-19-45)2-1-3-29(28)35(46)36(49)42-26-10-8-25(9-11-26)38(51)52/h1-15,22,35H,16-21H2,(H,42,49)(H,51,52)
• InChIKey: LIPQDPHPJMNAOI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 159.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.16
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 123473612) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1.

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

The InChIKey is LIPQDPHPJMNAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClFN7O6/c39-31-13-14-32(47-22-41-43-44-47)30(34(31)40)12-15-33(48)46-17-16-28-27(23-4-6-24(7-5-23)37(50)45-18-20-53-21-19-45)2-1-3-29(28)35(46)36(49)42-26-10-8-25(9-11-26)38(51)52/h1-15,22,35H,16-21H2,(H,42,49)(H,51,52).

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

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 736.16 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123473612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).