tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one

C99H110Cl3F3N12O9 — CID 158625531

About tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one (PubChem CID 158625531) has the molecular formula C99H110Cl3F3N12O9 and a molecular weight of 1775.40 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one
• PubChem CID: 158625531
• Molecular Formula: C99H110Cl3F3N12O9
• Molecular Weight: 1775.40 g/mol
• Exact Mass: 1772.75
• IUPAC Name: tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one
• SMILES: CC(C)c1ccccc1-n1c(=O)cc(Cl)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1ccccc1-n1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1ccccc1-n1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2ccc(-c3ccccc3F)nc21.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
• InChI: InChI=1S/C33H36ClFN4O3.C33H37FN4O3.C23H17Cl2FN2O.C10H20N2O2/c1-20(2)22-11-8-10-14-27(22)39-29(40)18-28(38-16-15-37(19-21(38)3)32(41)42-33(4,5)6)24-17-25(34)30(36-31(24)39)23-12-7-9-13-26(23)35;1-21(2)23-11-8-10-14-28(23)38-30(39)19-29(37-18-17-36(20-22(37)3)32(40)41-33(4,5)6)25-15-16-27(35-31(25)38)24-12-7-9-13-26(24)34;1-13(2)14-7-4-6-10-20(14)28-21(29)12-17(24)16-11-18(25)22(27-23(16)28)15-8-3-5-9-19(15)26;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h7-14,17-18,20-21H,15-16,19H2,1-6H3;7-16,19,21-22H,17-18,20H2,1-6H3;3-13H,1-2H3;8,11H,5-7H2,1-4H3/t21-;22-;;8-/m00.0/s1
• InChIKey: HYNUUFURBXPHKT-RFRHYKKESA-N
• XLogP: 22.01
• TPSA: 211.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.40
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?

The IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one (CID 158625531) is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one.

What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?

The canonical SMILES for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one is CC(C)c1ccccc1-n1c(=O)cc(Cl)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1ccccc1-n1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1ccccc1-n1c(=O)cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2ccc(-c3ccccc3F)nc21.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.

What is the InChIKey of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?

The InChIKey is HYNUUFURBXPHKT-RFRHYKKESA-N. The full InChI is InChI=1S/C33H36ClFN4O3.C33H37FN4O3.C23H17Cl2FN2O.C10H20N2O2/c1-20(2)22-11-8-10-14-27(22)39-29(40)18-28(38-16-15-37(19-21(38)3)32(41)42-33(4,5)6)24-17-25(34)30(36-31(24)39)23-12-7-9-13-26(23)35;1-21(2)23-11-8-10-14-28(23)38-30(39)19-29(37-18-17-36(20-22(37)3)32(40)41-33(4,5)6)25-15-16-27(35-31(25)38)24-12-7-9-13-26(24)34;1-13(2)14-7-4-6-10-20(14)28-21(29)12-17(24)16-11-18(25)22(27-23(16)28)15-8-3-5-9-19(15)26;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h7-14,17-18,20-21H,15-16,19H2,1-6H3;7-16,19,21-22H,17-18,20H2,1-6H3;3-13H,1-2H3;8,11H,5-7H2,1-4H3/t21-;22-;;8-/m00.0/s1.

What are the key properties of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one has a molecular weight of 1775.40 g/mol, XLogP of 22.01, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4,6-dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 158625531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).