tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine

C74H84F2N4O7 — CID 157383212

About tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine

tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine (PubChem CID 157383212) has the molecular formula C74H84F2N4O7 and a molecular weight of 1179.50 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
• PubChem CID: 157383212
• Molecular Formula: C74H84F2N4O7
• Molecular Weight: 1179.50 g/mol
• Exact Mass: 1178.63
• IUPAC Name: tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
• SMILES: C.C.CC(C)(C)OC(=O)c1ccccc1-c1cccc(CN2CCCc3cc(C(=O)O)ccc32)c1F.C[C@H](N)c1ccccc1.C[C@H](NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)OC(C)(C)C)c1F)c1ccccc1
• InChI: InChI=1S/C36H37FN2O3.C28H28FNO4.C8H11N.2CH4/c1-24(25-12-6-5-7-13-25)38-34(40)27-19-20-32-26(22-27)15-11-21-39(32)23-28-14-10-18-30(33(28)37)29-16-8-9-17-31(29)35(41)42-36(2,3)4;1-28(2,3)34-27(33)23-11-5-4-10-21(23)22-12-6-8-20(25(22)29)17-30-15-7-9-18-16-19(26(31)32)13-14-24(18)30;1-7(9)8-5-3-2-4-6-8;;/h5-10,12-14,16-20,22,24H,11,15,21,23H2,1-4H3,(H,38,40);4-6,8,10-14,16H,7,9,15,17H2,1-3H3,(H,31,32);2-7H,9H2,1H3;2*1H4/t24-;;7-;;/m0.0../s1
• InChIKey: BLCZOOBVJCLGSG-ORSOEDCASA-N
• XLogP: 16.97
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.50
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine?

The IUPAC name of tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine (CID 157383212) is tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine.

What is the SMILES notation for tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine?

The canonical SMILES for tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine is C.C.CC(C)(C)OC(=O)c1ccccc1-c1cccc(CN2CCCc3cc(C(=O)O)ccc32)c1F.C[C@H](N)c1ccccc1.C[C@H](NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)OC(C)(C)C)c1F)c1ccccc1.

What is the InChIKey of tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine?

The InChIKey is BLCZOOBVJCLGSG-ORSOEDCASA-N. The full InChI is InChI=1S/C36H37FN2O3.C28H28FNO4.C8H11N.2CH4/c1-24(25-12-6-5-7-13-25)38-34(40)27-19-20-32-26(22-27)15-11-21-39(32)23-28-14-10-18-30(33(28)37)29-16-8-9-17-31(29)35(41)42-36(2,3)4;1-28(2,3)34-27(33)23-11-5-4-10-21(23)22-12-6-8-20(25(22)29)17-30-15-7-9-18-16-19(26(31)32)13-14-24(18)30;1-7(9)8-5-3-2-4-6-8;;/h5-10,12-14,16-20,22,24H,11,15,21,23H2,1-4H3,(H,38,40);4-6,8,10-14,16H,7,9,15,17H2,1-3H3,(H,31,32);2-7H,9H2,1H3;2*1H4/t24-;;7-;;/m0.0../s1.

What are the key properties of tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine?

tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine has a molecular weight of 1179.50 g/mol, XLogP of 16.97, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine is sourced from PubChem (CID 157383212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).