N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C22H23F3N2O4 — CID 134809707

IUPACN-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NC1CCOCC1)c1ccc2c(c1)OCCN(c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C22H23F3N2O4/c23-22(24,25)31-19-3-1-2-18(13-19)27-8-11-30-20-12-15(4-5-16(20)14-27)21(28)26-17-6-9-29-10-7-17/h1-5,12-13,17H,6-11,14H2,(H,26,28)
InChIKeyABBZWIVIZMBVID-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.89
Rot. Bonds4

About N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134809707) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134809707
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC NameN-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NC1CCOCC1)c1ccc2c(c1)OCCN(c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C22H23F3N2O4/c23-22(24,25)31-19-3-1-2-18(13-19)27-8-11-30-20-12-15(4-5-16(20)14-27)21(28)26-17-6-9-29-10-7-17/h1-5,12-13,17H,6-11,14H2,(H,26,28)
InChIKeyABBZWIVIZMBVID-UHFFFAOYSA-N
XLogP3.89
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134809707) is N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NC1CCOCC1)c1ccc2c(c1)OCCN(c1cccc(OC(F)(F)F)c1)C2.
What is the InChIKey of N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is ABBZWIVIZMBVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c23-22(24,25)31-19-3-1-2-18(13-19)27-8-11-30-20-12-15(4-5-16(20)14-27)21(28)26-17-6-9-29-10-7-17/h1-5,12-13,17H,6-11,14H2,(H,26,28).
What are the key properties of N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134809707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).