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

C27H24F3N3O5 — CID 166627592

IUPACN-[4-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C1CC2(CCOCC2)Oc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3CO)ccc2N1
InChIInChI=1S/C27H24F3N3O5/c28-27(29,30)23-12-17(5-8-31-23)25(36)32-19-3-1-18(15-34)20(13-19)16-2-4-21-22(11-16)38-26(14-24(35)33-21)6-9-37-10-7-26/h1-5,8,11-13,34H,6-7,9-10,14-15H2,(H,32,36)(H,33,35)
InChIKeyADBSEGTVFDHAFB-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.78
Rot. Bonds4

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

N-[4-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 166627592) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-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-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID166627592
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC NameN-[4-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C1CC2(CCOCC2)Oc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3CO)ccc2N1
InChIInChI=1S/C27H24F3N3O5/c28-27(29,30)23-12-17(5-8-31-23)25(36)32-19-3-1-18(15-34)20(13-19)16-2-4-21-22(11-16)38-26(14-24(35)33-21)6-9-37-10-7-26/h1-5,8,11-13,34H,6-7,9-10,14-15H2,(H,32,36)(H,33,35)
InChIKeyADBSEGTVFDHAFB-UHFFFAOYSA-N
XLogP4.78
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-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-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 166627592) is N-[4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is O=C1CC2(CCOCC2)Oc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3CO)ccc2N1.
What is the InChIKey of N-[4-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ADBSEGTVFDHAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c28-27(29,30)23-12-17(5-8-31-23)25(36)32-19-3-1-18(15-34)20(13-19)16-2-4-21-22(11-16)38-26(14-24(35)33-21)6-9-37-10-7-26/h1-5,8,11-13,34H,6-7,9-10,14-15H2,(H,32,36)(H,33,35).
What are the key properties of N-[4-(hydroxymethyl)-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(hydroxymethyl)-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 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-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 166627592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).