(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid

C11H10ClF2N5O3 — CID 170336816

IUPAC(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
SMILESO=C(O)N1CCN2c3cc(Cl)nnc3NC(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C11H10ClF2N5O3/c12-6-3-5-7(17-16-6)15-9(20)11(8(13)14)4-18(10(21)22)1-2-19(5)11/h3,8H,1-2,4H2,(H,21,22)(H,15,17,20)/t11-/m1/s1
InChIKeyULMACDZDRGUDOV-LLVKDONJSA-N
MW333.68 g/mol
LogP0.89
Rot. Bonds1

About (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid

(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid (PubChem CID 170336816) has the molecular formula C11H10ClF2N5O3 and a molecular weight of 333.68 g/mol. Its IUPAC name is (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
PubChem CID170336816
Molecular FormulaC11H10ClF2N5O3
Molecular Weight333.68 g/mol
Exact Mass333.04
IUPAC Name(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
SMILESO=C(O)N1CCN2c3cc(Cl)nnc3NC(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C11H10ClF2N5O3/c12-6-3-5-7(17-16-6)15-9(20)11(8(13)14)4-18(10(21)22)1-2-19(5)11/h3,8H,1-2,4H2,(H,21,22)(H,15,17,20)/t11-/m1/s1
InChIKeyULMACDZDRGUDOV-LLVKDONJSA-N
XLogP0.89
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid with MolForge

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Related Compounds

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CID 170330628
CID 170330628
CID 170336837
CID 170336837
CID 170336848
CID 170336848
CID 170336873
CID 170336873
CID 170336897
CID 170336897
CID 170336915
CID 170336915
CID 170521085
CID 170521085
CID 170521093
CID 170521093
CID 170521096
CID 170521096
CID 175988189
CID 175988189

Frequently Asked Questions

What is the IUPAC name of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid (CID 170336816) is (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid is O=C(O)N1CCN2c3cc(Cl)nnc3NC(=O)[C@]2(C(F)F)C1.
What is the InChIKey of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
The InChIKey is ULMACDZDRGUDOV-LLVKDONJSA-N. The full InChI is InChI=1S/C11H10ClF2N5O3/c12-6-3-5-7(17-16-6)15-9(20)11(8(13)14)4-18(10(21)22)1-2-19(5)11/h3,8H,1-2,4H2,(H,21,22)(H,15,17,20)/t11-/m1/s1.
What are the key properties of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid has a molecular weight of 333.68 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 170336816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).