N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H25F3N4O3 — CID 129248552

IUPACN-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCCC1CC2O
InChIInChI=1S/C26H25F3N4O3/c1-15-21(12-18(14-31-15)32-25(35)17-4-6-30-24(11-17)26(27,28)29)16-2-3-20-22(10-16)33-7-9-36-8-5-19(33)13-23(20)34/h2-4,6,10-12,14,19,23,34H,5,7-9,13H2,1H3,(H,32,35)
InChIKeyLVHFISKJEKNQOF-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.76
Rot. Bonds3

About N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248552) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248552
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC NameN-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCCC1CC2O
InChIInChI=1S/C26H25F3N4O3/c1-15-21(12-18(14-31-15)32-25(35)17-4-6-30-24(11-17)26(27,28)29)16-2-3-20-22(10-16)33-7-9-36-8-5-19(33)13-23(20)34/h2-4,6,10-12,14,19,23,34H,5,7-9,13H2,1H3,(H,32,35)
InChIKeyLVHFISKJEKNQOF-UHFFFAOYSA-N
XLogP4.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248552) is N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCCC1CC2O.
What is the InChIKey of N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LVHFISKJEKNQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-15-21(12-18(14-31-15)32-25(35)17-4-6-30-24(11-17)26(27,28)29)16-2-3-20-22(10-16)33-7-9-36-8-5-19(33)13-23(20)34/h2-4,6,10-12,14,19,23,34H,5,7-9,13H2,1H3,(H,32,35).
What are the key properties of N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).