(4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one

C17H17F3N2O — CID 10358742

IUPAC(4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one
SMILESO=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)NC[C@@H]1CCCC[C@H]31
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)13-6-16(23)22-15-7-14-11(5-12(13)15)10-4-2-1-3-9(10)8-21-14/h5-7,9-10,21H,1-4,8H2,(H,22,23)/t9-,10-/m0/s1
InChIKeyHMVSJZUUGDCVTI-UWVGGRQHSA-N
MW322.33 g/mol
LogP4.25
Rot. Bonds

About (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one

(4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one (PubChem CID 10358742) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one.

Molecular Properties

Compound Name(4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one
PubChem CID10358742
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name(4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one
SMILESO=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)NC[C@@H]1CCCC[C@H]31
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)13-6-16(23)22-15-7-14-11(5-12(13)15)10-4-2-1-3-9(10)8-21-14/h5-7,9-10,21H,1-4,8H2,(H,22,23)/t9-,10-/m0/s1
InChIKeyHMVSJZUUGDCVTI-UWVGGRQHSA-N
XLogP4.25
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one with MolForge

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Launch Full Analysis

Related Compounds

Propanamide, N-(1-ethyl-1,2,3,4-tetrahydro-2,2,4-trimethyl-7-quinolinyl)-
CID 112580
LG-121071
CID 9839132
4-(Trifluoromethyl)-8,8-dimethyl-8,9-dihydropyrido[3,2-g]quinolin-2(1H)-one
CID 10851308
7-((2,2,3,3,3-Pentafluoropropyl)amino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22278979
6-Ethyl-7-(methylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22278998
7-Methylamino-4-trifluoromethyl-2(1h)-quinolinone
CID 22279012
7-(Propan-2-ylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22279031
7-[(2,2-Dimethylpropyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22279035
7-Amino-6-propyl-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22279036
7-(Cyclopentylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22279038
6-Methyl-7-[(2-methylpropyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22279049
7-[(2,2,2-Trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 22279116

Frequently Asked Questions

What is the IUPAC name of (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one?
The IUPAC name of (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one (CID 10358742) is (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one.
What is the SMILES notation for (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one?
The canonical SMILES for (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one is O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)NC[C@@H]1CCCC[C@H]31.
What is the InChIKey of (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one?
The InChIKey is HMVSJZUUGDCVTI-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)13-6-16(23)22-15-7-14-11(5-12(13)15)10-4-2-1-3-9(10)8-21-14/h5-7,9-10,21H,1-4,8H2,(H,22,23)/t9-,10-/m0/s1.
What are the key properties of (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one?
(4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one has a molecular weight of 322.33 g/mol, XLogP of 4.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin-9-one is sourced from PubChem (CID 10358742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).