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

C33H32ClFN6O2 — CID 147966826

About 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-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 (PubChem CID 147966826) has the molecular formula C33H32ClFN6O2 and a molecular weight of 599.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147966826
• Molecular Formula: C33H32ClFN6O2
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.23
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1c(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O
• InChI: InChI=1S/C33H32ClFN6O2/c1-7-26(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/h7-13,18-20H,1,14-17H2,2-5H3
• InChIKey: IQOLGMOYRUKELB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 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?

The IUPAC name of 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 (CID 147966826) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1c(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.

What is the InChIKey of 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?

The InChIKey is IQOLGMOYRUKELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN6O2/c1-7-26(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/h7-13,18-20H,1,14-17H2,2-5H3.

What are the key properties of 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-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 has a molecular weight of 599.11 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 147966826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).