tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane

C68H70BBr3Cl3F3N12O6 — CID 158643908

IUPACtert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane
SMILESBrB(Br)Br.C=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)CC1.CCOc1cc2nc(-c3ccccc3F)c(Cl)cc2c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1.C[C@H]1CNCCN1c1nc(CO)cc2nc(-c3ccccc3F)c(Cl)cc12
InChIInChI=1S/C26H30ClFN4O3.C22H20ClFN4O2.C20H20ClFN4O.BBr3/c1-6-34-22-14-21-18(13-19(27)23(29-21)17-9-7-8-10-20(17)28)24(30-22)32-12-11-31(15-16(32)2)25(33)35-26(3,4)5;1-2-20(30)27-7-9-28(10-8-27)22-16-12-17(23)21(15-5-3-4-6-18(15)24)26-19(16)11-14(13-29)25-22;1-12-10-23-6-7-26(12)20-15-9-16(21)19(14-4-2-3-5-17(14)22)25-18(15)8-13(11-27)24-20;2-1(3)4/h7-10,13-14,16H,6,11-12,15H2,1-5H3;2-6,11-12,29H,1,7-10,13H2;2-5,8-9,12,23,27H,6-7,10-11H2,1H3;/t16-;;12-;/m0.0./s1
InChIKeyIASMHCODUAYSHQ-ALAXIYAASA-N
MW1565.26 g/mol
LogP14.89
Rot. Bonds11

About tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane

tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane (PubChem CID 158643908) has the molecular formula C68H70BBr3Cl3F3N12O6 and a molecular weight of 1565.26 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane.

Molecular Properties

Compound Nametert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane
PubChem CID158643908
Molecular FormulaC68H70BBr3Cl3F3N12O6
Molecular Weight1565.26 g/mol
Exact Mass1560.22
IUPAC Nametert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane
SMILESBrB(Br)Br.C=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)CC1.CCOc1cc2nc(-c3ccccc3F)c(Cl)cc2c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1.C[C@H]1CNCCN1c1nc(CO)cc2nc(-c3ccccc3F)c(Cl)cc12
InChIInChI=1S/C26H30ClFN4O3.C22H20ClFN4O2.C20H20ClFN4O.BBr3/c1-6-34-22-14-21-18(13-19(27)23(29-21)17-9-7-8-10-20(17)28)24(30-22)32-12-11-31(15-16(32)2)25(33)35-26(3,4)5;1-2-20(30)27-7-9-28(10-8-27)22-16-12-17(23)21(15-5-3-4-6-18(15)24)26-19(16)11-14(13-29)25-22;1-12-10-23-6-7-26(12)20-15-9-16(21)19(14-4-2-3-5-17(14)22)25-18(15)8-13(11-27)24-20;2-1(3)4/h7-10,13-14,16H,6,11-12,15H2,1-5H3;2-6,11-12,29H,1,7-10,13H2;2-5,8-9,12,23,27H,6-7,10-11H2,1H3;/t16-;;12-;/m0.0./s1
InChIKeyIASMHCODUAYSHQ-ALAXIYAASA-N
XLogP14.89
TPSA198.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.26
LogP ≤ 514.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane?
The IUPAC name of tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane (CID 158643908) is tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane.
What is the SMILES notation for tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane?
The canonical SMILES for tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane is BrB(Br)Br.C=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)CC1.CCOc1cc2nc(-c3ccccc3F)c(Cl)cc2c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1.C[C@H]1CNCCN1c1nc(CO)cc2nc(-c3ccccc3F)c(Cl)cc12.
What is the InChIKey of tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane?
The InChIKey is IASMHCODUAYSHQ-ALAXIYAASA-N. The full InChI is InChI=1S/C26H30ClFN4O3.C22H20ClFN4O2.C20H20ClFN4O.BBr3/c1-6-34-22-14-21-18(13-19(27)23(29-21)17-9-7-8-10-20(17)28)24(30-22)32-12-11-31(15-16(32)2)25(33)35-26(3,4)5;1-2-20(30)27-7-9-28(10-8-27)22-16-12-17(23)21(15-5-3-4-6-18(15)24)26-19(16)11-14(13-29)25-22;1-12-10-23-6-7-26(12)20-15-9-16(21)19(14-4-2-3-5-17(14)22)25-18(15)8-13(11-27)24-20;2-1(3)4/h7-10,13-14,16H,6,11-12,15H2,1-5H3;2-6,11-12,29H,1,7-10,13H2;2-5,8-9,12,23,27H,6-7,10-11H2,1H3;/t16-;;12-;/m0.0./s1.
What are the key properties of tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane?
tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane has a molecular weight of 1565.26 g/mol, XLogP of 14.89, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[3-chloro-7-ethoxy-2-(2-fluorophenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol;tribromoborane is sourced from PubChem (CID 158643908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).