tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane

C125H136Cl5F3N22O11 — CID 159497746

About tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane

tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane (PubChem CID 159497746) has the molecular formula C125H136Cl5F3N22O11 and a molecular weight of 2356.86 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane
• PubChem CID: 159497746
• Molecular Formula: C125H136Cl5F3N22O11
• Molecular Weight: 2356.86 g/mol
• Exact Mass: 2352.92
• IUPAC Name: tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(O)c2cc(Cl)c(-c3ccccc3F)nc21.[C-]#[N+]c1c(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O
• InChI: InChI=1S/C35H38ClFN6O3.C33H32ClFN6O2.C26H22ClFN4O2.C20H18Cl2N4O2.C9H18N2O2.2CH4/c1-20(2)22-13-14-39-27(21(3)4)31(22)43-32-24(19-25(36)28(40-32)23-11-9-10-12-26(23)37)30(29(38-8)33(43)44)41-15-17-42(18-16-41)34(45)46-35(5,6)7;1-7-26(42)39-14-16-40(17-15-39)30-23-18-24(34)28(22-10-8-9-11-25(22)35)38-32(23)41(33(43)29(30)36-6)31-21(19(2)3)12-13-37-27(31)20(4)5;1-13(2)15-9-10-30-21(14(3)4)23(15)32-25-17(24(33)18(12-29)26(32)34)11-19(27)22(31-25)16-7-5-6-8-20(16)28;1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(21)18(22)25-19)17(27)15(23-5)20(26)28;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h9-14,19-21H,15-18H2,1-7H3;7-13,18-20H,1,14-17H2,2-5H3;5-11,13-14,33H,1-4H3;6-10,27H,1-4H3;10H,4-7H2,1-3H3;2*1H4
• InChIKey: LYZPLVGFGIQSKD-UHFFFAOYSA-N
• XLogP: 28.72
• TPSA: 366.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.86
LogP ≤ 5	28.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane?

The IUPAC name of tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane (CID 159497746) is tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane.

What is the SMILES notation for tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane?

The canonical SMILES for tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane is C.C.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(O)c2cc(Cl)c(-c3ccccc3F)nc21.[C-]#[N+]c1c(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.

What is the InChIKey of tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane?

The InChIKey is LYZPLVGFGIQSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClFN6O3.C33H32ClFN6O2.C26H22ClFN4O2.C20H18Cl2N4O2.C9H18N2O2.2CH4/c1-20(2)22-13-14-39-27(21(3)4)31(22)43-32-24(19-25(36)28(40-32)23-11-9-10-12-26(23)37)30(29(38-8)33(43)44)41-15-17-42(18-16-41)34(45)46-35(5,6)7;1-7-26(42)39-14-16-40(17-15-39)30-23-18-24(34)28(22-10-8-9-11-25(22)35)38-32(23)41(33(43)29(30)36-6)31-21(19(2)3)12-13-37-27(31)20(4)5;1-13(2)15-9-10-30-21(14(3)4)23(15)32-25-17(24(33)18(12-29)26(32)34)11-19(27)22(31-25)16-7-5-6-8-20(16)28;1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(21)18(22)25-19)17(27)15(23-5)20(26)28;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h9-14,19-21H,15-18H2,1-7H3;7-13,18-20H,1,14-17H2,2-5H3;5-11,13-14,33H,1-4H3;6-10,27H,1-4H3;10H,4-7H2,1-3H3;2*1H4.

What are the key properties of tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane?

tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane has a molecular weight of 2356.86 g/mol, XLogP of 28.72, 18 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonitrile;6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;methane is sourced from PubChem (CID 159497746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).