3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

C34H31FN2O3 — CID 130449154

IUPAC3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C34H31FN2O3/c35-27-12-9-22(10-13-27)20-37-16-15-29-28(24-7-4-8-25(17-24)34(39)40)14-11-26(32(29)21-37)19-36-33(38)31-18-30(31)23-5-2-1-3-6-23/h1-14,17,30-31H,15-16,18-21H2,(H,36,38)(H,39,40)/t30-,31+/m1/s1
InChIKeyYVPNQTGTHGMSQD-JSOSNVBQSA-N
MW534.63 g/mol
LogP6.17
Rot. Bonds8

About 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449154) has the molecular formula C34H31FN2O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
PubChem CID130449154
Molecular FormulaC34H31FN2O3
Molecular Weight534.63 g/mol
Exact Mass534.23
IUPAC Name3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C34H31FN2O3/c35-27-12-9-22(10-13-27)20-37-16-15-29-28(24-7-4-8-25(17-24)34(39)40)14-11-26(32(29)21-37)19-36-33(38)31-18-30(31)23-5-2-1-3-6-23/h1-14,17,30-31H,15-16,18-21H2,(H,36,38)(H,39,40)/t30-,31+/m1/s1
InChIKeyYVPNQTGTHGMSQD-JSOSNVBQSA-N
XLogP6.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449154) is 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccc(F)cc2)C3)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The InChIKey is YVPNQTGTHGMSQD-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H31FN2O3/c35-27-12-9-22(10-13-27)20-37-16-15-29-28(24-7-4-8-25(17-24)34(39)40)14-11-26(32(29)21-37)19-36-33(38)31-18-30(31)23-5-2-1-3-6-23/h1-14,17,30-31H,15-16,18-21H2,(H,36,38)(H,39,40)/t30-,31+/m1/s1.
What are the key properties of 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 534.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).