4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile

C23H17F3N4O2 — CID 155526641

IUPAC4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3C(F)(F)F)OCC4)cc12
InChIInChI=1S/C23H17F3N4O2/c1-31-20-13(11-27)6-7-17-15(20)10-18(28-17)19-12-30-8-9-32-21(22(30)29-19)14-4-2-3-5-16(14)23(24,25)26/h2-7,10,12,21,28H,8-9H2,1H3/t21-/m0/s1
InChIKeyZOVFQRDNBWHWDZ-NRFANRHFSA-N
MW438.41 g/mol
LogP5.05
Rot. Bonds3

About 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile

4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile (PubChem CID 155526641) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
PubChem CID155526641
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Name4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3C(F)(F)F)OCC4)cc12
InChIInChI=1S/C23H17F3N4O2/c1-31-20-13(11-27)6-7-17-15(20)10-18(28-17)19-12-30-8-9-32-21(22(30)29-19)14-4-2-3-5-16(14)23(24,25)26/h2-7,10,12,21,28H,8-9H2,1H3/t21-/m0/s1
InChIKeyZOVFQRDNBWHWDZ-NRFANRHFSA-N
XLogP5.05
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile (CID 155526641) is 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile is COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3C(F)(F)F)OCC4)cc12.
What is the InChIKey of 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The InChIKey is ZOVFQRDNBWHWDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-31-20-13(11-27)6-7-17-15(20)10-18(28-17)19-12-30-8-9-32-21(22(30)29-19)14-4-2-3-5-16(14)23(24,25)26/h2-7,10,12,21,28H,8-9H2,1H3/t21-/m0/s1.
What are the key properties of 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile has a molecular weight of 438.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 155526641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).