(3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide

C24H20BrFIN5O2 — CID 59375385

IUPAC(3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC[C@H](Nc2nc3c(I)c[nH]c(=O)c3c3cc(Br)ccc23)C1
InChIInChI=1S/C24H20BrFIN5O2/c25-13-3-8-17-18(10-13)20-21(19(27)11-28-23(20)33)31-22(17)29-16-2-1-9-32(12-16)24(34)30-15-6-4-14(26)5-7-15/h3-8,10-11,16H,1-2,9,12H2,(H,28,33)(H,29,31)(H,30,34)/t16-/m0/s1
InChIKeyHUCMLFYIJFVLSP-INIZCTEOSA-N
MW636.26 g/mol
LogP5.69
Rot. Bonds3

About (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide

(3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 59375385) has the molecular formula C24H20BrFIN5O2 and a molecular weight of 636.26 g/mol. Its IUPAC name is (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID59375385
Molecular FormulaC24H20BrFIN5O2
Molecular Weight636.26 g/mol
Exact Mass634.98
IUPAC Name(3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC[C@H](Nc2nc3c(I)c[nH]c(=O)c3c3cc(Br)ccc23)C1
InChIInChI=1S/C24H20BrFIN5O2/c25-13-3-8-17-18(10-13)20-21(19(27)11-28-23(20)33)31-22(17)29-16-2-1-9-32(12-16)24(34)30-15-6-4-14(26)5-7-15/h3-8,10-11,16H,1-2,9,12H2,(H,28,33)(H,29,31)(H,30,34)/t16-/m0/s1
InChIKeyHUCMLFYIJFVLSP-INIZCTEOSA-N
XLogP5.69
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.26
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 59375385) is (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCC[C@H](Nc2nc3c(I)c[nH]c(=O)c3c3cc(Br)ccc23)C1.
What is the InChIKey of (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is HUCMLFYIJFVLSP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20BrFIN5O2/c25-13-3-8-17-18(10-13)20-21(19(27)11-28-23(20)33)31-22(17)29-16-2-1-9-32(12-16)24(34)30-15-6-4-14(26)5-7-15/h3-8,10-11,16H,1-2,9,12H2,(H,28,33)(H,29,31)(H,30,34)/t16-/m0/s1.
What are the key properties of (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
(3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 636.26 g/mol, XLogP of 5.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(9-bromo-4-iodo-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 59375385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).