(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

C18H16F3N3O — CID 58585668

IUPAC(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESN[C@H]1CCN2c3c(cccc31)C(=O)N[C@@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)11-6-4-10(5-7-11)16-23-17(25)13-3-1-2-12-14(22)8-9-24(16)15(12)13/h1-7,14,16H,8-9,22H2,(H,23,25)/t14-,16-/m0/s1
InChIKeyAAQDXUJVWWUSTQ-HOCLYGCPSA-N
MW347.34 g/mol
LogP3.36
Rot. Bonds1

About (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (PubChem CID 58585668) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

Molecular Properties

Compound Name(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
PubChem CID58585668
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESN[C@H]1CCN2c3c(cccc31)C(=O)N[C@@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)11-6-4-10(5-7-11)16-23-17(25)13-3-1-2-12-14(22)8-9-24(16)15(12)13/h1-7,14,16H,8-9,22H2,(H,23,25)/t14-,16-/m0/s1
InChIKeyAAQDXUJVWWUSTQ-HOCLYGCPSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,10S)-10-amino-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one;formonitrile;(2R)-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 142894367
2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 91546262
2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 91088083
(2S)-3-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008618
9-[4-[4-(trifluoromethyl)phenyl]phenyl]-9H-fluorene
CID 162621152
2-ethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-amine
CID 155006137
(2R)-2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 95353184
5-amino-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 22106511
7-[4-(trifluoromethyl)phenyl]-2,3-dihydroisoindol-1-one
CID 15315314
1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione
CID 57170754
6-(4-tert-butylphenyl)-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrimido[1,6-c]quinazolin-2-amine
CID 73056495
3-methyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 115282010

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The IUPAC name of (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (CID 58585668) is (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.
What is the SMILES notation for (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The canonical SMILES for (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is N[C@H]1CCN2c3c(cccc31)C(=O)N[C@@H]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The InChIKey is AAQDXUJVWWUSTQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)11-6-4-10(5-7-11)16-23-17(25)13-3-1-2-12-14(22)8-9-24(16)15(12)13/h1-7,14,16H,8-9,22H2,(H,23,25)/t14-,16-/m0/s1.
What are the key properties of (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one has a molecular weight of 347.34 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is sourced from PubChem (CID 58585668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).