(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C22H20F4N2O3 — CID 143455668

IUPAC(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3cc(F)ccc32)c1OC
InChIInChI=1S/C22H20F4N2O3/c1-12-10-27-18-11-31-19(15-5-4-6-17(29-2)20(15)30-3)14-8-7-13(23)9-16(14)28(18)21(12)22(24,25)26/h4-9,19H,10-11H2,1-3H3/t19-/m0/s1
InChIKeyCBVVNEQQNUHZAX-IBGZPJMESA-N
MW436.41 g/mol
LogP5.02
Rot. Bonds3

About (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455668) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
PubChem CID143455668
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3cc(F)ccc32)c1OC
InChIInChI=1S/C22H20F4N2O3/c1-12-10-27-18-11-31-19(15-5-4-6-17(29-2)20(15)30-3)14-8-7-13(23)9-16(14)28(18)21(12)22(24,25)26/h4-9,19H,10-11H2,1-3H3/t19-/m0/s1
InChIKeyCBVVNEQQNUHZAX-IBGZPJMESA-N
XLogP5.02
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The IUPAC name of (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455668) is (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)F)N3c3cc(F)ccc32)c1OC.
What is the InChIKey of (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The InChIKey is CBVVNEQQNUHZAX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-12-10-27-18-11-31-19(15-5-4-6-17(29-2)20(15)30-3)14-8-7-13(23)9-16(14)28(18)21(12)22(24,25)26/h4-9,19H,10-11H2,1-3H3/t19-/m0/s1.
What are the key properties of (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 436.41 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).