N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H24F3N3O5 — CID 166631114

IUPACN-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O5/c1-36-21-5-3-18(32-25(35)17-6-9-31-23(13-17)27(28,29)30)14-19(21)16-2-4-20-22(12-16)38-26(15-24(34)33-20)7-10-37-11-8-26/h2-6,9,12-14H,7-8,10-11,15H2,1H3,(H,32,35)(H,33,34)
InChIKeyUQHDUIJWMRAPQO-UHFFFAOYSA-N
MW527.50 g/mol
LogP5.30
Rot. Bonds4

About N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 166631114) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID166631114
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC NameN-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F3N3O5/c1-36-21-5-3-18(32-25(35)17-6-9-31-23(13-17)27(28,29)30)14-19(21)16-2-4-20-22(12-16)38-26(15-24(34)33-20)7-10-37-11-8-26/h2-6,9,12-14H,7-8,10-11,15H2,1H3,(H,32,35)(H,33,34)
InChIKeyUQHDUIJWMRAPQO-UHFFFAOYSA-N
XLogP5.30
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 166631114) is N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is UQHDUIJWMRAPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-36-21-5-3-18(32-25(35)17-6-9-31-23(13-17)27(28,29)30)14-19(21)16-2-4-20-22(12-16)38-26(15-24(34)33-20)7-10-37-11-8-26/h2-6,9,12-14H,7-8,10-11,15H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166631114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).