(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol

C17H13F3N2O4 — CID 90911978

IUPAC(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3[C@H]3C[C@H]32)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)11-3-6(1-2-12(11)22(25)26)21-15(23)13-9-5-10(8-4-7(8)9)14(13)16(21)24/h1-3,7-10,23-24H,4-5H2/t7-,8+,9-,10+
InChIKeyDUOWHVNBHDQUGH-YNFQOJQRSA-N
MW366.30 g/mol
LogP4.04
Rot. Bonds2

About (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol

(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol (PubChem CID 90911978) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
PubChem CID90911978
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3[C@H]3C[C@H]32)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)11-3-6(1-2-12(11)22(25)26)21-15(23)13-9-5-10(8-4-7(8)9)14(13)16(21)24/h1-3,7-10,23-24H,4-5H2/t7-,8+,9-,10+
InChIKeyDUOWHVNBHDQUGH-YNFQOJQRSA-N
XLogP4.04
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 90812966
(1R,7R,8S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90855292
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90856034
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
4-[3-(Trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
CID 90886486
(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909788
(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90951958

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol (CID 90911978) is (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3[C@H]3C[C@H]32)cc1C(F)(F)F.
What is the InChIKey of (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The InChIKey is DUOWHVNBHDQUGH-YNFQOJQRSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-17(19,20)11-3-6(1-2-12(11)22(25)26)21-15(23)13-9-5-10(8-4-7(8)9)14(13)16(21)24/h1-3,7-10,23-24H,4-5H2/t7-,8+,9-,10+.
What are the key properties of (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol has a molecular weight of 366.30 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol is sourced from PubChem (CID 90911978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).