tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde

C92H86Cl3F3N14O4 — CID 159099581

About tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde

tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde (PubChem CID 159099581) has the molecular formula C92H86Cl3F3N14O4 and a molecular weight of 1615.15 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde
• PubChem CID: 159099581
• Molecular Formula: C92H86Cl3F3N14O4
• Molecular Weight: 1615.15 g/mol
• Exact Mass: 1612.60
• IUPAC Name: tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde
• SMILES: CC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.[C-]#[N+]c1nc(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C.[C-]#[N+]c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C
• InChI: InChI=1S/C33H33ClFN5O2.C31H27ClFN5O.C28H26ClFN4O/c1-20(2)21-11-7-8-12-22(21)27-29-24(19-25(34)28(37-29)23-13-9-10-14-26(23)35)31(38-30(27)36-6)39-15-17-40(18-16-39)32(41)42-33(3,4)5;1-5-26(39)37-14-16-38(17-15-37)31-23-18-24(32)28(22-12-8-9-13-25(22)33)35-29(23)27(30(34-4)36-31)21-11-7-6-10-20(21)19(2)3;1-17(2)18-7-3-4-8-19(18)25-24(16-35)32-28(34-13-11-31-12-14-34)21-15-22(29)26(33-27(21)25)20-9-5-6-10-23(20)30/h7-14,19-20H,15-18H2,1-5H3;5-13,18-19H,1,14-17H2,2-3H3;3-10,15-17,31H,11-14H2,1-2H3
• InChIKey: KDCMEIUFHSWIKD-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 174.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.15
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?

The IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde (CID 159099581) is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde.

What is the SMILES notation for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?

The canonical SMILES for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde is CC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.[C-]#[N+]c1nc(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C.[C-]#[N+]c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C.

What is the InChIKey of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?

The InChIKey is KDCMEIUFHSWIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O2.C31H27ClFN5O.C28H26ClFN4O/c1-20(2)21-11-7-8-12-22(21)27-29-24(19-25(34)28(37-29)23-13-9-10-14-26(23)35)31(38-30(27)36-6)39-15-17-40(18-16-39)32(41)42-33(3,4)5;1-5-26(39)37-14-16-38(17-15-37)31-23-18-24(32)28(22-12-8-9-13-25(22)33)35-29(23)27(30(34-4)36-31)21-11-7-6-10-20(21)19(2)3;1-17(2)18-7-3-4-8-19(18)25-24(16-35)32-28(34-13-11-31-12-14-34)21-15-22(29)26(33-27(21)25)20-9-5-6-10-23(20)30/h7-14,19-20H,15-18H2,1-5H3;5-13,18-19H,1,14-17H2,2-3H3;3-10,15-17,31H,11-14H2,1-2H3.

What are the key properties of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?

tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde has a molecular weight of 1615.15 g/mol, XLogP of 21.85, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate;1-[4-[3-chloro-2-(2-fluorophenyl)-7-isocyano-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one;3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde is sourced from PubChem (CID 159099581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).