N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C29H25F3N4O3 — CID 155355611

IUPACN-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESO=C(NN1CCOc2ccccc21)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1N1CCOCC1
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)20-10-8-19(9-11-20)21-4-3-5-22-26(21)33-18-23(27(22)35-12-15-38-16-13-35)28(37)34-36-14-17-39-25-7-2-1-6-24(25)36/h1-11,18H,12-17H2,(H,34,37)
InChIKeyFNDXZPAFDQDXOT-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.30
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 155355611) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID155355611
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESO=C(NN1CCOc2ccccc21)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1N1CCOCC1
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)20-10-8-19(9-11-20)21-4-3-5-22-26(21)33-18-23(27(22)35-12-15-38-16-13-35)28(37)34-36-14-17-39-25-7-2-1-6-24(25)36/h1-11,18H,12-17H2,(H,34,37)
InChIKeyFNDXZPAFDQDXOT-UHFFFAOYSA-N
XLogP5.30
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 155355611) is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is O=C(NN1CCOc2ccccc21)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1N1CCOCC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is FNDXZPAFDQDXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c30-29(31,32)20-10-8-19(9-11-20)21-4-3-5-22-26(21)33-18-23(27(22)35-12-15-38-16-13-35)28(37)34-36-14-17-39-25-7-2-1-6-24(25)36/h1-11,18H,12-17H2,(H,34,37).
What are the key properties of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-morpholin-4-yl-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 155355611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).