4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

C27H26FN5O2 — CID 159691494

IUPAC4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]C1(c2ccc(-c3c(C(=O)N4CCN(C(=O)N(C)C)CC4)cnc4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C27H26FN5O2/c1-29-27(10-11-27)19-6-4-18(5-7-19)24-21-16-20(28)8-9-23(21)30-17-22(24)25(34)32-12-14-33(15-13-32)26(35)31(2)3/h4-9,16-17H,10-15H2,2-3H3
InChIKeyMWLXJPVMHUAEFR-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.39
Rot. Bonds3

About 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 159691494) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID159691494
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]C1(c2ccc(-c3c(C(=O)N4CCN(C(=O)N(C)C)CC4)cnc4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C27H26FN5O2/c1-29-27(10-11-27)19-6-4-18(5-7-19)24-21-16-20(28)8-9-23(21)30-17-22(24)25(34)32-12-14-33(15-13-32)26(35)31(2)3/h4-9,16-17H,10-15H2,2-3H3
InChIKeyMWLXJPVMHUAEFR-UHFFFAOYSA-N
XLogP4.39
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (CID 159691494) is 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is [C-]#[N+]C1(c2ccc(-c3c(C(=O)N4CCN(C(=O)N(C)C)CC4)cnc4ccc(F)cc34)cc2)CC1.
What is the InChIKey of 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is MWLXJPVMHUAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-29-27(10-11-27)19-6-4-18(5-7-19)24-21-16-20(28)8-9-23(21)30-17-22(24)25(34)32-12-14-33(15-13-32)26(35)31(2)3/h4-9,16-17H,10-15H2,2-3H3.
What are the key properties of 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 159691494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).