1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride

C96H102Cl4F3N13O5 — CID 159488296

About 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride (PubChem CID 159488296) has the molecular formula C96H102Cl4F3N13O5 and a molecular weight of 1716.76 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride
• PubChem CID: 159488296
• Molecular Formula: C96H102Cl4F3N13O5
• Molecular Weight: 1716.76 g/mol
• Exact Mass: 1713.68
• IUPAC Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride
• SMILES: C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(CN3CCOCC3)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.CC(C)c1ccccc1-c1c(CO)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12
• InChI: InChI=1S/C35H37ClFN5O2.C28H28ClFN4O.C28H26ClFN4O.C3H3ClO.2CH4/c1-4-31(43)41-13-15-42(16-14-41)35-27-21-28(36)33(26-11-7-8-12-29(26)37)39-34(27)32(25-10-6-5-9-24(25)23(2)3)30(38-35)22-40-17-19-44-20-18-40;2*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;1-2-3(4)5;;/h4-12,21,23H,1,13-20,22H2,2-3H3;3-10,15,17,31,35H,11-14,16H2,1-2H3;3-10,15-17,31H,11-14H2,1-2H3;2H,1H2;2*1H4
• InChIKey: LXVYHVIGSYQAEU-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 198.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.76
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride?

The IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride (CID 159488296) is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride.

What is the SMILES notation for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride?

The canonical SMILES for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride is C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(CN3CCOCC3)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.CC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.CC(C)c1ccccc1-c1c(CO)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.

What is the InChIKey of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride?

The InChIKey is LXVYHVIGSYQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN5O2.C28H28ClFN4O.C28H26ClFN4O.C3H3ClO.2CH4/c1-4-31(43)41-13-15-42(16-14-41)35-27-21-28(36)33(26-11-7-8-12-29(26)37)39-34(27)32(25-10-6-5-9-24(25)23(2)3)30(38-35)22-40-17-19-44-20-18-40;2*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;1-2-3(4)5;;/h4-12,21,23H,1,13-20,22H2,2-3H3;3-10,15,17,31,35H,11-14,16H2,1-2H3;3-10,15-17,31H,11-14H2,1-2H3;2H,1H2;2*1H4.

What are the key properties of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride?

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride has a molecular weight of 1716.76 g/mol, XLogP of 20.64, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-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;[3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-7-yl]methanol;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159488296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).