9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C25H21BrF3IN4O — CID 59375376

IUPAC9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(I)c2nc(N[C@H]3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)c3ccc(Br)cc3c12
InChIInChI=1S/C25H21BrF3IN4O/c26-16-7-8-18-19(10-16)21-22(20(30)11-31-24(21)35)33-23(18)32-17-2-1-9-34(13-17)12-14-3-5-15(6-4-14)25(27,28)29/h3-8,10-11,17H,1-2,9,12-13H2,(H,31,35)(H,32,33)/t17-/m0/s1
InChIKeyPASUPCOFPYWWNM-KRWDZBQOSA-N
MW657.27 g/mol
LogP6.54
Rot. Bonds4

About 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375376) has the molecular formula C25H21BrF3IN4O and a molecular weight of 657.27 g/mol. Its IUPAC name is 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375376
Molecular FormulaC25H21BrF3IN4O
Molecular Weight657.27 g/mol
Exact Mass655.99
IUPAC Name9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(I)c2nc(N[C@H]3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)c3ccc(Br)cc3c12
InChIInChI=1S/C25H21BrF3IN4O/c26-16-7-8-18-19(10-16)21-22(20(30)11-31-24(21)35)33-23(18)32-17-2-1-9-34(13-17)12-14-3-5-15(6-4-14)25(27,28)29/h3-8,10-11,17H,1-2,9,12-13H2,(H,31,35)(H,32,33)/t17-/m0/s1
InChIKeyPASUPCOFPYWWNM-KRWDZBQOSA-N
XLogP6.54
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.27
LogP ≤ 56.54
H-Bond Donors ≤ 52
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 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375376) is 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]cc(I)c2nc(N[C@H]3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is PASUPCOFPYWWNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21BrF3IN4O/c26-16-7-8-18-19(10-16)21-22(20(30)11-31-24(21)35)33-23(18)32-17-2-1-9-34(13-17)12-14-3-5-15(6-4-14)25(27,28)29/h3-8,10-11,17H,1-2,9,12-13H2,(H,31,35)(H,32,33)/t17-/m0/s1.
What are the key properties of 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 657.27 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-iodo-6-[[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).