(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C17H14FN3O4 — CID 866729

IUPAC(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@@]12C[C@@H](NC(=O)N1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C17H14FN3O4/c1-17-9-14(13-8-12(21(23)24)6-7-15(13)25-17)19-16(22)20(17)11-4-2-10(18)3-5-11/h2-8,14H,9H2,1H3,(H,19,22)/t14-,17-/m1/s1
InChIKeyUCMINCSDUAUFOV-RHSMWYFYSA-N
MW343.31 g/mol
LogP3.50
Rot. Bonds2

About (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 866729) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID866729
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@@]12C[C@@H](NC(=O)N1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C17H14FN3O4/c1-17-9-14(13-8-12(21(23)24)6-7-15(13)25-17)19-16(22)20(17)11-4-2-10(18)3-5-11/h2-8,14H,9H2,1H3,(H,19,22)/t14-,17-/m1/s1
InChIKeyUCMINCSDUAUFOV-RHSMWYFYSA-N
XLogP3.50
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

10-(4-chlorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4193246
10-(4-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 5060394
(1S,9R)-10-(4-ethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6589419
methyl 4-[(1R,9S)-9-methyl-4-nitro-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
CID 98168213
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 5239348
9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 16832743
10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46248038
10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 71821201
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
(1R,9S)-4-chloro-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168181
9-methyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460316

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 866729) is (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C[C@@]12C[C@@H](NC(=O)N1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is UCMINCSDUAUFOV-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-17-9-14(13-8-12(21(23)24)6-7-15(13)25-17)19-16(22)20(17)11-4-2-10(18)3-5-11/h2-8,14H,9H2,1H3,(H,19,22)/t14-,17-/m1/s1.
What are the key properties of (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 343.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 866729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).